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PUBCHEM-ZINC02522144

 MMsINC code: MMs02893245
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)c1cnn(c1N)-c1ccc(OC)cc1
InChI:   InChI=1/C17H14ClN3O2/c1-23-14-8-6-13(7-9-14)21-17(19)15(10-20-21)16(22)11-2-4-12(18)5-3-11/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.42841  SlogP: 3.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243851  Sterimol/B1: 2.53847  Sterimol/B2: 3.41027  Sterimol/B3: 3.6649
  Sterimol/B4: 4.2731  Sterimol/L: 19.5559 
 
 Surface and Volume Properties
  Accessible surface: 557.807  Positive charged surface: 294.191  Negative charged surface: 263.616  Volume: 296.5
  Hydrophobic surface: 464.329  Hydrophilic surface: 93.478
 
 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.