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PUBCHEM-ZINC05721578

 MMsINC code: MMs03359187
Type: Neutral
Formula: C19H15ClN4O2
SMILES:   Clc1ccc(cc1)-c1noc(c1)CNc1nc(C)c(cc1C#N)C(=O)C
InChI:   InChI=1/C19H15ClN4O2/c1-11-17(12(2)25)7-14(9-21)19(23-11)22-10-16-8-18(24-26-16)13-3-5-15(20)6-4-13/h3-8H,10H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=94.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.808 g/mol  logS: -4.90769  SlogP: 4.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443206  Sterimol/B1: 2.19126  Sterimol/B2: 3.89095  Sterimol/B3: 4.19857
  Sterimol/B4: 7.88989  Sterimol/L: 20.4259 
 
 Surface and Volume Properties
  Accessible surface: 630.764  Positive charged surface: 311.545  Negative charged surface: 319.219  Volume: 334.625
  Hydrophobic surface: 474.884  Hydrophilic surface: 155.88
 
 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.