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CHEMBRIDGE-ZINC00756496

 MMsINC code: MMs00643915
Type: Tautomer
Formula: C16H10ClF3N2O4
SMILES:   Clc1ccc(cc1N/C(/O)=C/C(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C16H10ClF3N2O4/c17-12-6-3-10(16(18,19)20)7-13(12)21-15(24)8-14(23)9-1-4-11(5-2-9)22(25)26/h1-8,21,24H/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.713 g/mol  logS: -6.09752  SlogP: 5.2727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614855  Sterimol/B1: 3.0088  Sterimol/B2: 3.10092  Sterimol/B3: 4.3076
  Sterimol/B4: 6.87116  Sterimol/L: 17.1078 
 
 Surface and Volume Properties
  Accessible surface: 569.472  Positive charged surface: 183.523  Negative charged surface: 385.949  Volume: 296
  Hydrophobic surface: 315.513  Hydrophilic surface: 253.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00643911
CHEMBRIDGE-ZINC00756496