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KEYORGANICS-ZINC01387036

 MMsINC code: MMs02096937
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1ccc(Nc2ncnc3c2cc(OC)c(OC)c3)cc1
InChI:   InChI=1/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/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)=91.1628 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: 0.0214132  Sterimol/B1: 2.41246  Sterimol/B2: 2.48821  Sterimol/B3: 2.98032
  Sterimol/B4: 8.70171  Sterimol/L: 17.5792 
 
 Surface and Volume Properties
  Accessible surface: 544.332  Positive charged surface: 349.802  Negative charged surface: 188.586  Volume: 282.75
  Hydrophobic surface: 453.447  Hydrophilic surface: 90.885
 
 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.