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IBS-ZINC00158019

MMsINC code: MMs01730959

Type: Neutral
Formula: C13H13NO
SMILES:   O=C(\C=C\c1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.38688  SlogP: 3.1397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113479  Sterimol/B1: 2.3734  Sterimol/B2: 2.51237  Sterimol/B3: 4.92062
  Sterimol/B4: 4.92616  Sterimol/L: 13.8518 
 
 Surface and Volume Properties
  Accessible surface: 426.86  Positive charged surface: 245.307  Negative charged surface: 176.249  Volume: 209.75
  Hydrophobic surface: 370.033  Hydrophilic surface: 56.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.