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PUBCHEM-ZINC05728969

 MMsINC code: MMs03361486
Type: Neutral
Formula: C13H12ClN3O2
SMILES:   Clc1ccccc1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C13H12ClN3O2/c14-8-4-2-1-3-7(8)11-12-9(15-6-16-12)5-10(17-11)13(18)19/h1-4,6,10-11,17H,5H2,(H,15,16)(H,18,19)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.711 g/mol  logS: -2.71734  SlogP: 1.84687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264023  Sterimol/B1: 2.45516  Sterimol/B2: 4.68699  Sterimol/B3: 6.09644
  Sterimol/B4: 6.56012  Sterimol/L: 10.8055 
 
 Surface and Volume Properties
  Accessible surface: 456.081  Positive charged surface: 266.767  Negative charged surface: 189.314  Volume: 239.375
  Hydrophobic surface: 306.418  Hydrophilic surface: 149.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.