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CHEMBRIDGE-ZINC04949653

 MMsINC code: MMs00813435
Type: Neutral
Formula: C14H9ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C14H9ClN4O3/c15-9-3-1-7(2-4-9)11-8(6-16-19-11)5-10-12(20)17-14(22)18-13(10)21/h1-6H,(H,16,19)(H2,17,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.704 g/mol  logS: -4.37661  SlogP: 1.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606886  Sterimol/B1: 3.17993  Sterimol/B2: 3.40412  Sterimol/B3: 4.96826
  Sterimol/B4: 5.53857  Sterimol/L: 14.858 
 
 Surface and Volume Properties
  Accessible surface: 495.079  Positive charged surface: 235.634  Negative charged surface: 259.445  Volume: 258
  Hydrophobic surface: 238.009  Hydrophilic surface: 257.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.