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APOLLO-ZINC00161256

 MMsINC code: MMs00046127
Type: Neutral
Formula: C7H6N2O
SMILES:   o1nc2cc(ccc2n1)C
InChI:   InChI=1/C7H6N2O/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -2.31345  SlogP: 1.53122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241768  Sterimol/B1: 2.10248  Sterimol/B2: 2.51217  Sterimol/B3: 3.31701
  Sterimol/B4: 4.34945  Sterimol/L: 9.5048 
 
 Surface and Volume Properties
  Accessible surface: 295.124  Positive charged surface: 156.13  Negative charged surface: 138.994  Volume: 123
  Hydrophobic surface: 193.266  Hydrophilic surface: 101.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.