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PUBCHEM-ZINC02522142

 MMsINC code: MMs02893244
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1ccccc1C(=O)c1cnn(c1N)-c1ccc(cc1)C
InChI:   InChI=1/C17H14ClN3O/c1-11-6-8-12(9-7-11)21-17(19)14(10-20-21)16(22)13-4-2-3-5-15(13)18/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -4.85195  SlogP: 3.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499465  Sterimol/B1: 3.58374  Sterimol/B2: 3.85981  Sterimol/B3: 4.19003
  Sterimol/B4: 4.36899  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 532.28  Positive charged surface: 266.222  Negative charged surface: 266.059  Volume: 286.75
  Hydrophobic surface: 455.211  Hydrophilic surface: 77.069
 
 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.