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PUBCHEM-ZINC03716053

 MMsINC code: MMs03055339
Type: Neutral
Formula: C16H13Cl2N3O
SMILES:   Clc1cc(OCc2ccccc2)c(Cl)cc1-c1[nH]nc(N)c1
InChI:   InChI=1/C16H13Cl2N3O/c17-12-7-15(22-9-10-4-2-1-3-5-10)13(18)6-11(12)14-8-16(19)21-20-14/h1-8H,9H2,(H3,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.206 g/mol  logS: -5.5351  SlogP: 4.8111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391832  Sterimol/B1: 3.44443  Sterimol/B2: 3.60233  Sterimol/B3: 4.28754
  Sterimol/B4: 4.97097  Sterimol/L: 18.5796 
 
 Surface and Volume Properties
  Accessible surface: 568.341  Positive charged surface: 270.648  Negative charged surface: 297.693  Volume: 292.625
  Hydrophobic surface: 431.75  Hydrophilic surface: 136.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.