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PUBCHEM-ZINC01433263

 MMsINC code: MMs02805175
Type: Neutral
Formula: C7H6N4O
SMILES:   O=C1N=C(Nc2c1nccc2)N
InChI:   InChI=1/C7H6N4O/c8-7-10-4-2-1-3-9-5(4)6(12)11-7/h1-3H,(H3,8,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.152 g/mol  logS: -1.03344  SlogP: -0.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.10732e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09769  Sterimol/B3: 3.07629
  Sterimol/B4: 5.61678  Sterimol/L: 10.6793 
 
 Surface and Volume Properties
  Accessible surface: 319.831  Positive charged surface: 209.365  Negative charged surface: 110.465  Volume: 140.625
  Hydrophobic surface: 136.353  Hydrophilic surface: 183.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.