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NANOSIN-ZINC01504180

MMsINC code: MMs02194495

Type: Neutral
Formula: C13H9NO
SMILES:   O=Cc1c2c3c(ccc2[nH]c1)cccc3
InChI:   InChI=1/C13H9NO/c15-8-10-7-14-12-6-5-9-3-1-2-4-11(9)13(10)12/h1-8,14H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.221 g/mol  logS: -3.55877  SlogP: 3.1336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000115395  Sterimol/B1: 2.097  Sterimol/B2: 2.10585  Sterimol/B3: 4.08414
  Sterimol/B4: 5.4702  Sterimol/L: 11.5338 
 
 Surface and Volume Properties
  Accessible surface: 384.155  Positive charged surface: 183.434  Negative charged surface: 182.992  Volume: 190.75
  Hydrophobic surface: 270.749  Hydrophilic surface: 113.406
 
 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.