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CHEMDIV-ZINC06732753

 MMsINC code: MMs01004258
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccccc1CNc1nc(nn1C(=O)c1occc1)-c1ccccc1
InChI:   InChI=1/C20H15ClN4O2/c21-16-10-5-4-9-15(16)13-22-20-23-18(14-7-2-1-3-8-14)24-25(20)19(26)17-11-6-12-27-17/h1-12H,13H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=86.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -7.37022  SlogP: 4.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418096  Sterimol/B1: 3.05571  Sterimol/B2: 3.59474  Sterimol/B3: 4.5932
  Sterimol/B4: 11.3518  Sterimol/L: 16.9381 
 
 Surface and Volume Properties
  Accessible surface: 640.713  Positive charged surface: 317.631  Negative charged surface: 323.082  Volume: 346.125
  Hydrophobic surface: 567.481  Hydrophilic surface: 73.232
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.