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CHEMBRIDGE-ZINC00179536

MMsINC code: MMs00593358

Type: Neutral
Formula: C19H12ClN3O2
SMILES:   Clc1ccc(NC(=O)c2ccccc2)cc1-c1oc2cccnc2n1
InChI:   InChI=1/C19H12ClN3O2/c20-15-9-8-13(22-18(24)12-5-2-1-3-6-12)11-14(15)19-23-17-16(25-19)7-4-10-21-17/h1-11H,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.777 g/mol  logS: -7.85631  SlogP: 4.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012821  Sterimol/B1: 2.60705  Sterimol/B2: 2.99988  Sterimol/B3: 3.58966
  Sterimol/B4: 7.84619  Sterimol/L: 17.8776 
 
 Surface and Volume Properties
  Accessible surface: 580.152  Positive charged surface: 308.791  Negative charged surface: 271.36  Volume: 311.25
  Hydrophobic surface: 488.155  Hydrophilic surface: 91.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.