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ENAMINE-ZINC00367231

 MMsINC code: MMs01229124
Type: Neutral
Formula: C13H11N3O3
SMILES:   O(C(=O)c1nccnc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C13H11N3O3/c17-12(16-10-4-2-1-3-5-10)9-19-13(18)11-8-14-6-7-15-11/h1-8H,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=96.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -1.39968  SlogP: 1.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014478  Sterimol/B1: 2.6019  Sterimol/B2: 2.73625  Sterimol/B3: 3.16145
  Sterimol/B4: 5.14904  Sterimol/L: 16.543 
 
 Surface and Volume Properties
  Accessible surface: 488.627  Positive charged surface: 327.771  Negative charged surface: 160.856  Volume: 235.875
  Hydrophobic surface: 363.918  Hydrophilic surface: 124.709
 
 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.