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KEYORGANICS-ZINC01387066

 MMsINC code: MMs02096963
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1cc2ncnc(Nc3cc(OC)cc(OC)c3)c2cc1
InChI:   InChI=1/C16H14ClN3O2/c1-21-12-6-11(7-13(8-12)22-2)20-16-14-4-3-10(17)5-15(14)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -4.90105  SlogP: 4.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298338  Sterimol/B1: 2.35276  Sterimol/B2: 2.52874  Sterimol/B3: 3.48116
  Sterimol/B4: 6.85428  Sterimol/L: 16.761 
 
 Surface and Volume Properties
  Accessible surface: 541.079  Positive charged surface: 345.463  Negative charged surface: 190.688  Volume: 283.375
  Hydrophobic surface: 446.389  Hydrophilic surface: 94.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.