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MAYBRIDGE-ZINC00124066

 MMsINC code: MMs02135849
Type: Neutral
Formula: C20H14ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(ccn1)-c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H14ClN3O/c1-13-18(19(24-25-13)14-5-3-2-4-6-14)17-11-12-22-20(23-17)15-7-9-16(21)10-8-15/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.805 g/mol  logS: -7.45779  SlogP: 5.42742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164985  Sterimol/B1: 2.61392  Sterimol/B2: 3.05156  Sterimol/B3: 5.23957
  Sterimol/B4: 8.91731  Sterimol/L: 14.7628 
 
 Surface and Volume Properties
  Accessible surface: 574.682  Positive charged surface: 285.266  Negative charged surface: 284.642  Volume: 323.625
  Hydrophobic surface: 528.874  Hydrophilic surface: 45.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.