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PUBCHEM-ZINC05818892

 MMsINC code: MMs03398066
Type: Neutral
Formula: C13H11Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C13H11Cl2N3O2/c14-7-2-1-6(3-8(7)15)11-12-9(16-5-17-12)4-10(18-11)13(19)20/h1-3,5,10-11,18H,4H2,(H,16,17)(H,19,20)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.156 g/mol  logS: -3.45163  SlogP: 2.50027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218122  Sterimol/B1: 2.45101  Sterimol/B2: 3.41719  Sterimol/B3: 5.8437
  Sterimol/B4: 6.0678  Sterimol/L: 13.5592 
 
 Surface and Volume Properties
  Accessible surface: 485.51  Positive charged surface: 270.148  Negative charged surface: 215.362  Volume: 254
  Hydrophobic surface: 344.546  Hydrophilic surface: 140.964
 
 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.