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KEYORGANICS-ZINC04060333

 MMsINC code: MMs02120568
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1n(nc(C(OC)=O)c1\C=N\OC)-c1ccccc1
InChI:   InChI=1/C13H12ClN3O3/c1-19-13(18)11-10(8-15-20-2)12(14)17(16-11)9-6-4-3-5-7-9/h3-8H,1-2H3/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -3.35265  SlogP: 2.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310894  Sterimol/B1: 2.47514  Sterimol/B2: 2.53767  Sterimol/B3: 2.94327
  Sterimol/B4: 10.7719  Sterimol/L: 13.9504 
 
 Surface and Volume Properties
  Accessible surface: 528.721  Positive charged surface: 331.11  Negative charged surface: 197.611  Volume: 260.125
  Hydrophobic surface: 432.227  Hydrophilic surface: 96.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.