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CHEMDIV-ZINC03912219

 MMsINC code: MMs00921118
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(OC)cc2)ccc1C
InChI:   InChI=1/C19H16ClN5O/c1-12-3-4-13(9-17(12)20)24-18-16-10-23-25(19(16)22-11-21-18)14-5-7-15(26-2)8-6-14/h3-11H,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=109.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -5.92955  SlogP: 4.52952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113003  Sterimol/B1: 2.55591  Sterimol/B2: 2.82103  Sterimol/B3: 2.86155
  Sterimol/B4: 6.04821  Sterimol/L: 19.9618 
 
 Surface and Volume Properties
  Accessible surface: 616.529  Positive charged surface: 380.39  Negative charged surface: 230.551  Volume: 330.75
  Hydrophobic surface: 532.42  Hydrophilic surface: 84.109
 
 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.