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NCID-ZINC01686216

 MMsINC code: MMs02319182
Type: Neutral
Formula: C13H9NO
SMILES:   O=C1Nc2c3c1ccc1CCc(c13)cc2
InChI:   InChI=1/C13H9NO/c15-13-9-5-3-7-1-2-8-4-6-10(14-13)12(9)11(7)8/h3-6H,1-2H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=80.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.221 g/mol  logS: -4.43305  SlogP: 2.50404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266237  Sterimol/B1: 2.37789  Sterimol/B2: 2.38071  Sterimol/B3: 2.4348
  Sterimol/B4: 7.11722  Sterimol/L: 10.4431 
 
 Surface and Volume Properties
  Accessible surface: 373.913  Positive charged surface: 223.237  Negative charged surface: 139.605  Volume: 182.25
  Hydrophobic surface: 288.251  Hydrophilic surface: 85.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.