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ASINEX-ZINC00296838

 MMsINC code: MMs00112405
Type: Neutral
Formula: C11H10ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=O)C)c1
InChI:   InChI=1/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.674 g/mol  logS: -3.4711  SlogP: 2.6885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511888  Sterimol/B1: 2.37438  Sterimol/B2: 2.37573  Sterimol/B3: 3.1989
  Sterimol/B4: 5.35237  Sterimol/L: 14.992 
 
 Surface and Volume Properties
  Accessible surface: 435.018  Positive charged surface: 209.169  Negative charged surface: 225.85  Volume: 210.375
  Hydrophobic surface: 324.06  Hydrophilic surface: 110.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.