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ASINEX-ZINC00312828

 MMsINC code: MMs00116437
Type: Neutral
Formula: C17H12ClN3O
SMILES:   Clc1c2c(nccc2)c(OCc2nc3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C17H12ClN3O/c18-14-6-7-15(17-13(14)4-3-8-19-17)22-11-12-10-21-9-2-1-5-16(21)20-12/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.756 g/mol  logS: -3.90975  SlogP: 4.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274123  Sterimol/B1: 2.37364  Sterimol/B2: 2.37643  Sterimol/B3: 4.87706
  Sterimol/B4: 5.08437  Sterimol/L: 17.0461 
 
 Surface and Volume Properties
  Accessible surface: 537.877  Positive charged surface: 281.35  Negative charged surface: 251.49  Volume: 284.125
  Hydrophobic surface: 478.286  Hydrophilic surface: 59.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.