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PUBCHEM-ZINC00653951

 MMsINC code: MMs02721066
Type: Neutral
Formula: C17H15Cl2N3O3
SMILES:   Clc1ccc(Cl)cc1OCc1oc(cc1)C(=O)NCc1n(ncc1)C
InChI:   InChI=1/C17H15Cl2N3O3/c1-22-12(6-7-21-22)9-20-17(23)15-5-3-13(25-15)10-24-16-8-11(18)2-4-14(16)19/h2-8H,9-10H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.231 g/mol  logS: -4.97323  SlogP: 4.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936384  Sterimol/B1: 2.80858  Sterimol/B2: 4.69006  Sterimol/B3: 6.49454
  Sterimol/B4: 7.0719  Sterimol/L: 16.2497 
 
 Surface and Volume Properties
  Accessible surface: 648.687  Positive charged surface: 345.009  Negative charged surface: 303.678  Volume: 329.75
  Hydrophobic surface: 555.222  Hydrophilic surface: 93.465
 
 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.