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PUBCHEM-ZINC00250095

 MMsINC code: MMs02645521
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   Clc1ccc(NC(=O)Nc2n[nH]c(c2)-c2ccccc2OC)cc1
InChI:   InChI=1/C17H15ClN4O2/c1-24-15-5-3-2-4-13(15)14-10-16(22-21-14)20-17(23)19-12-8-6-11(18)7-9-12/h2-10H,1H3,(H3,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -5.1792  SlogP: 4.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463122  Sterimol/B1: 2.24714  Sterimol/B2: 3.61657  Sterimol/B3: 4.71431
  Sterimol/B4: 6.07063  Sterimol/L: 17.4521 
 
 Surface and Volume Properties
  Accessible surface: 591.543  Positive charged surface: 338.545  Negative charged surface: 252.999  Volume: 307.5
  Hydrophobic surface: 456.357  Hydrophilic surface: 135.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.