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PUBCHEM-ZINC00399214

 MMsINC code: MMs02675076
Type: Neutral
Formula: C12H12ClN3O3
SMILES:   Clc1cc(NC(=O)n2ccnc2)c(OC)cc1OC
InChI:   InChI=1/C12H12ClN3O3/c1-18-10-6-11(19-2)9(5-8(10)13)15-12(17)16-4-3-14-7-16/h3-7H,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.699 g/mol  logS: -2.77055  SlogP: 2.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166532  Sterimol/B1: 2.38639  Sterimol/B2: 2.52531  Sterimol/B3: 2.72098
  Sterimol/B4: 8.66038  Sterimol/L: 15.6792 
 
 Surface and Volume Properties
  Accessible surface: 486.072  Positive charged surface: 332.179  Negative charged surface: 153.893  Volume: 243.625
  Hydrophobic surface: 398.505  Hydrophilic surface: 87.567
 
 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.