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NCID-ZINC01693143

 MMsINC code: MMs02324726
Type: Neutral
Formula: C9H8N2O
SMILES:   [O-][n+]1ncc(c2c1cccc2)C
InChI:   InChI=1/C9H8N2O/c1-7-6-10-11(12)9-5-3-2-4-8(7)9/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -2.46  SlogP: 1.17662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179134  Sterimol/B1: 2.10435  Sterimol/B2: 2.51236  Sterimol/B3: 3.20231
  Sterimol/B4: 6.06012  Sterimol/L: 10.0655 
 
 Surface and Volume Properties
  Accessible surface: 330.199  Positive charged surface: 173.618  Negative charged surface: 151.545  Volume: 154.25
  Hydrophobic surface: 270.139  Hydrophilic surface: 60.06
 
 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.