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PUBCHEM-ZINC03704601

 MMsINC code: MMs03050661
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1cc(-c2noc(N)c2)c(OCc2ccccc2)c(c1)C
InChI:   InChI=1/C17H15ClN2O2/c1-11-7-13(18)8-14(15-9-16(19)22-20-15)17(11)21-10-12-5-3-2-4-6-12/h2-9H,10,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.17159  SlogP: 4.73102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250398  Sterimol/B1: 2.09752  Sterimol/B2: 2.39667  Sterimol/B3: 3.22101
  Sterimol/B4: 10.2507  Sterimol/L: 14.6869 
 
 Surface and Volume Properties
  Accessible surface: 530.559  Positive charged surface: 277.462  Negative charged surface: 253.097  Volume: 291.25
  Hydrophobic surface: 427.038  Hydrophilic surface: 103.521
 
 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.