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IBS-ZINC04833605

 MMsINC code: MMs01899468
Type: Neutral
Formula: C18H16ClN3O
SMILES:   Clc1n(nc(C)c1\C=N\c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C18H16ClN3O/c1-13-17(12-20-14-8-10-16(23-2)11-9-14)18(19)22(21-13)15-6-4-3-5-7-15/h3-12H,1-2H3/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.799 g/mol  logS: -4.87285  SlogP: 4.59332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298854  Sterimol/B1: 2.17623  Sterimol/B2: 3.07021  Sterimol/B3: 3.21147
  Sterimol/B4: 7.95053  Sterimol/L: 19.0123 
 
 Surface and Volume Properties
  Accessible surface: 580.938  Positive charged surface: 333.522  Negative charged surface: 247.417  Volume: 314
  Hydrophobic surface: 545.737  Hydrophilic surface: 35.201
 
 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.