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CHEMDIV-ZINC06822593

 MMsINC code: MMs01044303
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(ccc1)-c1oc(nn1)C(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C18H16ClN3O2/c1-12-5-7-13(8-6-12)9-10-20-16(23)18-22-21-17(24-18)14-3-2-4-15(19)11-14/h2-8,11H,9-10H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -6.36744  SlogP: 3.67089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022713  Sterimol/B1: 3.61794  Sterimol/B2: 3.61824  Sterimol/B3: 4.373
  Sterimol/B4: 4.49767  Sterimol/L: 21.2042 
 
 Surface and Volume Properties
  Accessible surface: 616.399  Positive charged surface: 308.314  Negative charged surface: 308.086  Volume: 320
  Hydrophobic surface: 496.006  Hydrophilic surface: 120.393
 
 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.