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CHEMBLOCK-ZINC00075651

 MMsINC code: MMs00494019
Type: Neutral
Formula: C8H7N3O
SMILES:   o1nc(-c2ccccc2)c(n1)N
InChI:   InChI=1/C8H7N3O/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.164 g/mol  logS: -2.45137  SlogP: 1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403357  Sterimol/B1: 2.49195  Sterimol/B2: 2.5816  Sterimol/B3: 3.43462
  Sterimol/B4: 4.21595  Sterimol/L: 10.8044 
 
 Surface and Volume Properties
  Accessible surface: 335.84  Positive charged surface: 186.825  Negative charged surface: 149.016  Volume: 150.25
  Hydrophobic surface: 182.41  Hydrophilic surface: 153.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.