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ASINEX-ZINC00542147

 MMsINC code: MMs00138753
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)(C)C
InChI:   InChI=1/C17H16ClN3O2/c1-17(2)7-13-12(14(22)8-17)9-19-16(20-13)21-15(23)10-4-3-5-11(18)6-10/h3-6,9H,7-8H2,1-2H3,(H,19,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -5.34959  SlogP: 3.53737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299499  Sterimol/B1: 3.01637  Sterimol/B2: 3.77617  Sterimol/B3: 3.85403
  Sterimol/B4: 6.22551  Sterimol/L: 17.0561 
 
 Surface and Volume Properties
  Accessible surface: 550.301  Positive charged surface: 304.035  Negative charged surface: 246.266  Volume: 298.25
  Hydrophobic surface: 406.021  Hydrophilic surface: 144.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.