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ASINEX-ZINC04935038

MMsINC code: MMs00405330

Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1ccc(cc1)CNc1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C14H12ClN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -3.9052  SlogP: 4.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568353  Sterimol/B1: 2.42048  Sterimol/B2: 3.92931  Sterimol/B3: 4.05507
  Sterimol/B4: 4.81712  Sterimol/L: 17.3569 
 
 Surface and Volume Properties
  Accessible surface: 495.679  Positive charged surface: 265.562  Negative charged surface: 230.117  Volume: 246.5
  Hydrophobic surface: 357.355  Hydrophilic surface: 138.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.