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PUBCHEM-ZINC06187376

 MMsINC code: MMs03588561
Type: Neutral
Formula: C13H14ClN3O
SMILES:   Clc1ccc(NC(=O)n2cc(nc2CC)C)cc1
InChI:   InChI=1/C13H14ClN3O/c1-3-12-15-9(2)8-17(12)13(18)16-11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.728 g/mol  logS: -3.17724  SlogP: 3.48749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613156  Sterimol/B1: 2.08373  Sterimol/B2: 2.56871  Sterimol/B3: 3.98284
  Sterimol/B4: 7.49123  Sterimol/L: 15.377 
 
 Surface and Volume Properties
  Accessible surface: 497.677  Positive charged surface: 276.513  Negative charged surface: 221.163  Volume: 246.125
  Hydrophobic surface: 417.873  Hydrophilic surface: 79.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.