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IFLAB-ZINC04479087

 MMsINC code: MMs02052566
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1cc(ccc1)CN1C=Nc2n(ncc2C1=O)-c1ccccc1C
InChI:   InChI=1/C19H15ClN4O/c1-13-5-2-3-8-17(13)24-18-16(10-22-24)19(25)23(12-21-18)11-14-6-4-7-15(20)9-14/h2-10,12H,11H2,1H3

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Potential Energy
Epot(MMFF94)=83.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -5.10957  SlogP: 4.41632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692936  Sterimol/B1: 3.22347  Sterimol/B2: 3.83679  Sterimol/B3: 4.71519
  Sterimol/B4: 6.69219  Sterimol/L: 16.2639 
 
 Surface and Volume Properties
  Accessible surface: 582.304  Positive charged surface: 308.046  Negative charged surface: 274.258  Volume: 323.625
  Hydrophobic surface: 509.836  Hydrophilic surface: 72.468
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.