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NCID-ZINC04366490

 MMsINC code: MMs02384261
Type: Neutral
Formula: C19H14ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cccnc3)c2cc1
InChI:   InChI=1/C19H14ClN3O/c1-24-14-5-7-17-16(10-14)19(22-13-3-2-8-21-11-13)15-6-4-12(20)9-18(15)23-17/h2-11H,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=113.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.794 g/mol  logS: -4.96695  SlogP: 5.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966251  Sterimol/B1: 3.24876  Sterimol/B2: 3.95046  Sterimol/B3: 6.06671
  Sterimol/B4: 6.95057  Sterimol/L: 14.7506 
 
 Surface and Volume Properties
  Accessible surface: 558.425  Positive charged surface: 328.061  Negative charged surface: 224.51  Volume: 306.875
  Hydrophobic surface: 493.023  Hydrophilic surface: 65.402
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.