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MAYBRIDGE-ZINC01042706

 MMsINC code: MMs02154768
Type: Neutral
Formula: C17H13Cl2N3O4
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1NC(O\N=C(/C)\c1occc1)=O
InChI:   InChI=1/C17H13Cl2N3O4/c1-9(13-7-4-8-24-13)21-26-17(23)20-15-10(2)25-22-16(15)14-11(18)5-3-6-12(14)19/h3-8H,1-2H3,(H,20,23)/b21-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.214 g/mol  logS: -6.46063  SlogP: 5.52252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753065  Sterimol/B1: 2.29961  Sterimol/B2: 3.44151  Sterimol/B3: 4.9689
  Sterimol/B4: 8.93959  Sterimol/L: 15.6181 
 
 Surface and Volume Properties
  Accessible surface: 596.231  Positive charged surface: 281.363  Negative charged surface: 314.868  Volume: 325
  Hydrophobic surface: 528.071  Hydrophilic surface: 68.16
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.