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MAYBRIDGE-ZINC04395064

MMsINC code: MMs02175000

Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1ccc(N/C(/Oc2ccccc2)=N/C#N)cc1
InChI:   InChI=1/C14H10ClN3O/c15-11-6-8-12(9-7-11)18-14(17-10-16)19-13-4-2-1-3-5-13/h1-9H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -4.65851  SlogP: 3.66798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856356  Sterimol/B1: 3.46656  Sterimol/B2: 3.55538  Sterimol/B3: 3.92821
  Sterimol/B4: 7.32019  Sterimol/L: 14.4576 
 
 Surface and Volume Properties
  Accessible surface: 495.598  Positive charged surface: 231.568  Negative charged surface: 264.03  Volume: 248.875
  Hydrophobic surface: 391.35  Hydrophilic surface: 104.248
 
 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: no related molecules available.