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PUBCHEM-ZINC06457829

 MMsINC code: MMs03744094
Type: Neutral
Formula: C19H14ClN3O
SMILES:   Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H14ClN3O/c1-24-13-8-6-12(7-9-13)15-10-18(23-19(22)16(15)11-21)14-4-2-3-5-17(14)20/h2-10H,1H3,(H2,22,23)

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Potential Energy
Epot(MMFF94)=87.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.794 g/mol  logS: -6.11604  SlogP: 4.53148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480739  Sterimol/B1: 2.70402  Sterimol/B2: 3.15934  Sterimol/B3: 3.7033
  Sterimol/B4: 7.84275  Sterimol/L: 16.2545 
 
 Surface and Volume Properties
  Accessible surface: 568.966  Positive charged surface: 313.862  Negative charged surface: 248.45  Volume: 311.75
  Hydrophobic surface: 431.564  Hydrophilic surface: 137.402
 
 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.