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PUBCHEM-ZINC02025125

 MMsINC code: MMs02857660
Type: Neutral
Formula: C10H16N7O5P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(N)N
InChI:   InChI=1/C10H16N7O5P/c11-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(22-10)1-21-23(12,13)20/h2-4,6-7,10,18-19H,1H2,(H2,11,14,15)(H4,12,13,20)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.256 g/mol  logS: -1.10334  SlogP: -2.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608326  Sterimol/B1: 2.74861  Sterimol/B2: 4.14812  Sterimol/B3: 5.01233
  Sterimol/B4: 5.19965  Sterimol/L: 15.3513 
 
 Surface and Volume Properties
  Accessible surface: 548.447  Positive charged surface: 395.574  Negative charged surface: 152.873  Volume: 273.25
  Hydrophobic surface: 131.147  Hydrophilic surface: 417.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02857661
PUBCHEM-ZINC02025125