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IBS-ZINC02198942

 MMsINC code: MMs01799823
Type: Neutral
Formula: C17H14Cl2N4O
SMILES:   Clc1cc(Cl)cnc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C17H14Cl2N4O/c1-10-7-11(2)23(22-10)14-5-3-12(4-6-14)17(24)21-16-15(19)8-13(18)9-20-16/h3-9H,1-2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.232 g/mol  logS: -4.65726  SlogP: 4.44324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187178  Sterimol/B1: 2.33172  Sterimol/B2: 2.95839  Sterimol/B3: 3.68582
  Sterimol/B4: 6.33618  Sterimol/L: 19.7513 
 
 Surface and Volume Properties
  Accessible surface: 597.901  Positive charged surface: 283.365  Negative charged surface: 314.536  Volume: 317
  Hydrophobic surface: 529.993  Hydrophilic surface: 67.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.