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NCID-ZINC05844249

 MMsINC code: MMs02506324
Type: Neutral
Formula: C23H28N7O7P
SMILES:   P(O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CCC1OC(N2C=C(C)C(=O)
NC2=O)CC1N=[N+]=[N-]
InChI:   InChI=1/C23H28N7O7P/c1-13-12-30(23(33)26-21(13)31)20-10-17(27-29-24)19(37-20)7-8-38(34,35)28-18(22(32)36-2)9-14-11-25-16-6-4-3-5-15(14)16/h3-6,11-12,17-20,25H,7-10H2,1-2H3,(H,26,31,33)(H2,28,34,35)/t17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.493 g/mol  logS: -2.71171  SlogP: 1.59637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991277  Sterimol/B1: 3.79508  Sterimol/B2: 3.90091  Sterimol/B3: 6.53735
  Sterimol/B4: 10.0902  Sterimol/L: 17.9829 
 
 Surface and Volume Properties
  Accessible surface: 827.842  Positive charged surface: 497.497  Negative charged surface: 327.561  Volume: 472.625
  Hydrophobic surface: 504.712  Hydrophilic surface: 323.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02506325
NCID-ZINC05844249