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NCID-ZINC01621001

 MMsINC code: MMs02268963
Type: Neutral
Formula: C10H9NO
SMILES:   o1nc(cc1C)-c1ccccc1
InChI:   InChI=1/C10H9NO/c1-8-7-10(11-12-8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.7398  SlogP: 2.65002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086578  Sterimol/B1: 2.10001  Sterimol/B2: 2.51201  Sterimol/B3: 3.65497
  Sterimol/B4: 3.97833  Sterimol/L: 12.4439 
 
 Surface and Volume Properties
  Accessible surface: 362.869  Positive charged surface: 180.775  Negative charged surface: 182.094  Volume: 162
  Hydrophobic surface: 333.544  Hydrophilic surface: 29.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.