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CHEMBRIDGE-ZINC04004182

 MMsINC code: MMs00758429
Type: Neutral
Formula: C18H15NO
SMILES:   Oc1c2nc(ccc2ccc1)\C=C\c1ccccc1C
InChI:   InChI=1/C18H15NO/c1-13-5-2-3-6-14(13)9-11-16-12-10-15-7-4-8-17(20)18(15)19-16/h2-12,20H,1H3/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.324 g/mol  logS: -4.48559  SlogP: 4.41922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441935  Sterimol/B1: 2.19251  Sterimol/B2: 2.20647  Sterimol/B3: 2.51997
  Sterimol/B4: 7.03017  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 510.749  Positive charged surface: 275.932  Negative charged surface: 229.226  Volume: 267.625
  Hydrophobic surface: 447.937  Hydrophilic surface: 62.812
 
 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


MMs00758430
CHEMBRIDGE-ZINC04004182