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ASINEX-ZINC00240890

 MMsINC code: MMs00097155
Type: Tautomer
Formula: C11H12ClN3
SMILES:   Clc1cc2nc([nH]c2cc1)N1CCCC1
InChI:   InChI=1/C11H12ClN3/c12-8-3-4-9-10(7-8)14-11(13-9)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.691 g/mol  logS: -3.6204  SlogP: 2.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461787  Sterimol/B1: 2.7659  Sterimol/B2: 3.35752  Sterimol/B3: 3.36801
  Sterimol/B4: 4.51838  Sterimol/L: 13.3451 
 
 Surface and Volume Properties
  Accessible surface: 425.197  Positive charged surface: 260.608  Negative charged surface: 164.589  Volume: 203.875
  Hydrophobic surface: 360.719  Hydrophilic surface: 64.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00097154
ASINEX-ZINC00240890