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CHEMDIV-ZINC00002171

 MMsINC code: MMs00829183
Type: Neutral
Formula: C10H9NO
SMILES:   Oc1c2ncccc2c(cc1)C
InChI:   InChI=1/C10H9NO/c1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-6,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.08539  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259793  Sterimol/B1: 2.06546  Sterimol/B2: 2.1528  Sterimol/B3: 2.49581
  Sterimol/B4: 6.98962  Sterimol/L: 10.0006 
 
 Surface and Volume Properties
  Accessible surface: 344.16  Positive charged surface: 215.819  Negative charged surface: 123.031  Volume: 159.5
  Hydrophobic surface: 276.261  Hydrophilic surface: 67.899
 
 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.