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PUBCHEM-ZINC06469699

 MMsINC code: MMs03751217
Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1cc(ccc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C20H16ClN3O/c1-12-18(13-6-8-16(25-2)9-7-13)19(17(11-22)20(23)24-12)14-4-3-5-15(21)10-14/h3-10H,1-2H3,(H2,23,24)

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Potential Energy
Epot(MMFF94)=90.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -6.46063  SlogP: 4.8399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139182  Sterimol/B1: 2.29447  Sterimol/B2: 3.83923  Sterimol/B3: 4.13954
  Sterimol/B4: 10.3324  Sterimol/L: 14.9273 
 
 Surface and Volume Properties
  Accessible surface: 576.188  Positive charged surface: 341.918  Negative charged surface: 232.328  Volume: 327.875
  Hydrophobic surface: 430.158  Hydrophilic surface: 146.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.