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CHEMDIV-ZINC05139047

 MMsINC code: MMs00991337
Type: Neutral
Formula: C18H12Cl2N4O
SMILES:   Clc1ccccc1CN1C=Nc2n(ncc2C1=O)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H12Cl2N4O/c19-13-5-7-14(8-6-13)24-17-15(9-22-24)18(25)23(11-21-17)10-12-3-1-2-4-16(12)20/h1-9,11H,10H2

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Potential Energy
Epot(MMFF94)=79.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.227 g/mol  logS: -5.68339  SlogP: 4.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987974  Sterimol/B1: 2.97992  Sterimol/B2: 4.8705  Sterimol/B3: 4.90546
  Sterimol/B4: 5.3419  Sterimol/L: 16.7522 
 
 Surface and Volume Properties
  Accessible surface: 568.89  Positive charged surface: 266.03  Negative charged surface: 302.86  Volume: 319.25
  Hydrophobic surface: 497.257  Hydrophilic surface: 71.633
 
 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.