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PUBCHEM-ZINC06145638

 MMsINC code: MMs03562835
Type: Neutral
Formula: C15H14ClN3O3
SMILES:   Clc1ncccc1C(=O)N\N=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C15H14ClN3O3/c1-21-11-6-5-10(13(8-11)22-2)9-18-19-15(20)12-4-3-7-17-14(12)16/h3-9H,1-2H3,(H,19,20)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.748 g/mol  logS: -3.42632  SlogP: 2.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445741  Sterimol/B1: 2.37487  Sterimol/B2: 2.3782  Sterimol/B3: 3.42504
  Sterimol/B4: 5.95168  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 560.179  Positive charged surface: 375.562  Negative charged surface: 184.617  Volume: 286
  Hydrophobic surface: 467.017  Hydrophilic surface: 93.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.