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CHEMBRIDGE-ZINC03997401

 MMsINC code: MMs00758168
Type: Neutral
Formula: C19H12ClN3O
SMILES:   Clc1ccc(NC(=O)c2cc3nc4c(nc3cc2)cccc4)cc1
InChI:   InChI=1/C19H12ClN3O/c20-13-6-8-14(9-7-13)21-19(24)12-5-10-17-18(11-12)23-16-4-2-1-3-15(16)22-17/h1-11H,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.778 g/mol  logS: -5.20384  SlogP: 4.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724758  Sterimol/B1: 2.63375  Sterimol/B2: 2.70109  Sterimol/B3: 4.36978
  Sterimol/B4: 4.3837  Sterimol/L: 19.8163 
 
 Surface and Volume Properties
  Accessible surface: 568.6  Positive charged surface: 266.839  Negative charged surface: 301.761  Volume: 301.625
  Hydrophobic surface: 482.662  Hydrophilic surface: 85.938
 
 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.