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CHEMDIV-ZINC02487691

 MMsINC code: MMs00880988
Type: Neutral
Formula: C10H9NO
SMILES:   Oc1nc(c2c(c1)cccc2)C
InChI:   InChI=1/C10H9NO/c1-7-9-5-3-2-4-8(9)6-10(12)11-7/h2-6H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.26732  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238171  Sterimol/B1: 1.969  Sterimol/B2: 2.18413  Sterimol/B3: 2.50303
  Sterimol/B4: 6.8189  Sterimol/L: 10.1562 
 
 Surface and Volume Properties
  Accessible surface: 345.783  Positive charged surface: 195.225  Negative charged surface: 139.937  Volume: 157.75
  Hydrophobic surface: 266.923  Hydrophilic surface: 78.86
 
 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.