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NCID-ZINC05159656

 MMsINC code: MMs02445045
Type: Neutral
Formula: C18H18IN6O5P
SMILES:   Ic1cc2c([nH]cc2OP(OCC2OC(n3c4ncnc(N)c4nc3)CC2)(O)=O)cc1
InChI:   InChI=1/C18H18IN6O5P/c19-10-1-3-13-12(5-10)14(6-21-13)30-31(26,27)28-7-11-2-4-15(29-11)25-9-24-16-17(20)22-8-23-18(16)25/h1,3,5-6,8-9,11,15,21H,2,4,7H2,(H,26,27)(H2,20,22,23)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.257 g/mol  logS: -4.88756  SlogP: 2.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692137  Sterimol/B1: 3.80315  Sterimol/B2: 4.60989  Sterimol/B3: 5.37964
  Sterimol/B4: 6.94701  Sterimol/L: 19.6929 
 
 Surface and Volume Properties
  Accessible surface: 728.344  Positive charged surface: 420.559  Negative charged surface: 303.64  Volume: 392.125
  Hydrophobic surface: 430.234  Hydrophilic surface: 298.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.