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CHEMDIV-ZINC00037821

 MMsINC code: MMs00829535
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C9H10N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,13,14)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=13.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.39977  SlogP: 0.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117966  Sterimol/B1: 2.28444  Sterimol/B2: 2.46736  Sterimol/B3: 3.08563
  Sterimol/B4: 4.73638  Sterimol/L: 14.3782 
 
 Surface and Volume Properties
  Accessible surface: 398.483  Positive charged surface: 262.581  Negative charged surface: 135.902  Volume: 176.75
  Hydrophobic surface: 241.167  Hydrophilic surface: 157.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00829536
CHEMDIV-ZINC00037821