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ASINEX-ZINC05000280

 MMsINC code: MMs00429291
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1nc2n(nc(c2cc1C=O)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C17H16ClN3O/c1-17(2,3)14-13-9-11(10-22)15(18)19-16(13)21(20-14)12-7-5-4-6-8-12/h4-10H,1-3H3

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Potential Energy
Epot(MMFF94)=103.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -5.33475  SlogP: 4.1839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779419  Sterimol/B1: 2.38578  Sterimol/B2: 3.96615  Sterimol/B3: 4.85433
  Sterimol/B4: 8.22455  Sterimol/L: 13.3111 
 
 Surface and Volume Properties
  Accessible surface: 535.876  Positive charged surface: 290.711  Negative charged surface: 241.797  Volume: 294.625
  Hydrophobic surface: 410.894  Hydrophilic surface: 124.982
 
 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.