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CHEMBRIDGE-ZINC04010820

MMsINC code: MMs00758938

Type: Neutral
Formula: C14H10ClNO
SMILES:   Clc1ccccc1\C=C\C(=O)c1cccnc1
InChI:   InChI=1/C14H10ClNO/c15-13-6-2-1-4-11(13)7-8-14(17)12-5-3-9-16-10-12/h1-10H/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.693 g/mol  logS: -3.43966  SlogP: 3.6311  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.44565e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10389  Sterimol/B3: 2.56366
  Sterimol/B4: 6.55628  Sterimol/L: 14.712 
 
 Surface and Volume Properties
  Accessible surface: 454.479  Positive charged surface: 220.852  Negative charged surface: 233.628  Volume: 230.375
  Hydrophobic surface: 406.036  Hydrophilic surface: 48.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00758939
CHEMBRIDGE-ZINC04010820