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ASINEX-ZINC00855995

 MMsINC code: MMs00195029
Type: Neutral
Formula: C7H6N2O
SMILES:   Oc1cc2[nH]ncc2cc1
InChI:   InChI=1/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,10H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -1.30565  SlogP: 1.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00915448  Sterimol/B1: 2.13936  Sterimol/B2: 2.27002  Sterimol/B3: 2.95189
  Sterimol/B4: 4.85224  Sterimol/L: 9.5941 
 
 Surface and Volume Properties
  Accessible surface: 299.072  Positive charged surface: 182.84  Negative charged surface: 109.847  Volume: 123.375
  Hydrophobic surface: 187.439  Hydrophilic surface: 111.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.