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IBS-ZINC05208478

 MMsINC code: MMs01930955
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc(NC(=O)CCn2c3c(nc2C)cccc3)ccc1
InChI:   InChI=1/C17H16ClN3O/c1-12-19-15-7-2-3-8-16(15)21(12)10-9-17(22)20-14-6-4-5-13(18)11-14/h2-8,11H,9-10H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.30352  SlogP: 4.29332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504283  Sterimol/B1: 2.23691  Sterimol/B2: 2.93398  Sterimol/B3: 3.69289
  Sterimol/B4: 8.18324  Sterimol/L: 16.9021 
 
 Surface and Volume Properties
  Accessible surface: 568.134  Positive charged surface: 295.711  Negative charged surface: 272.423  Volume: 294.5
  Hydrophobic surface: 500.069  Hydrophilic surface: 68.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.