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PUBCHEM-ZINC00212474

 MMsINC code: MMs02640172
Type: Neutral
Formula: C13H14ClN3O4
SMILES:   Clc1cc2OC(=O)N(c2cc1)CC(=O)NN1CCOCC1
InChI:   InChI=1/C13H14ClN3O4/c14-9-1-2-10-11(7-9)21-13(19)17(10)8-12(18)15-16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.725 g/mol  logS: -3.02758  SlogP: 1.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735643  Sterimol/B1: 2.51503  Sterimol/B2: 3.26318  Sterimol/B3: 3.75281
  Sterimol/B4: 6.97214  Sterimol/L: 15.6164 
 
 Surface and Volume Properties
  Accessible surface: 523.744  Positive charged surface: 326.769  Negative charged surface: 196.975  Volume: 262.375
  Hydrophobic surface: 401.811  Hydrophilic surface: 121.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.