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PUBCHEM-ZINC00399167

MMsINC code: MMs02675060

Type: Neutral
Formula: C14H14ClN3O2
SMILES:   Clc1cc(OC)c(NC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C14H14ClN3O2/c1-20-13-7-11(15)4-5-12(13)18-14(19)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.738 g/mol  logS: -2.72262  SlogP: 3.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039962  Sterimol/B1: 2.53063  Sterimol/B2: 3.38643  Sterimol/B3: 3.76642
  Sterimol/B4: 7.46959  Sterimol/L: 17.0191 
 
 Surface and Volume Properties
  Accessible surface: 532.383  Positive charged surface: 347.388  Negative charged surface: 184.995  Volume: 264.875
  Hydrophobic surface: 446.105  Hydrophilic surface: 86.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.