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ASINEX-ZINC00303894

 MMsINC code: MMs00114547
Type: Neutral
Formula: C13H13N3O2
SMILES:   O(C)c1ccc(cc1NC(=O)c1nccnc1)C
InChI:   InChI=1/C13H13N3O2/c1-9-3-4-12(18-2)10(7-9)16-13(17)11-8-14-5-6-15-11/h3-8H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=97.0904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.51581  SlogP: 2.04592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215224  Sterimol/B1: 2.07668  Sterimol/B2: 2.35637  Sterimol/B3: 2.87156
  Sterimol/B4: 8.80463  Sterimol/L: 14.1554 
 
 Surface and Volume Properties
  Accessible surface: 472.83  Positive charged surface: 357.044  Negative charged surface: 115.786  Volume: 232.75
  Hydrophobic surface: 394.725  Hydrophilic surface: 78.105
 
 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.