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KEYORGANICS-ZINC01396094

 MMsINC code: MMs02103168
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=C(CCC)c1cc([nH]c1)C(=O)NN
InChI:   InChI=1/C9H13N3O2/c1-2-3-8(13)6-4-7(11-5-6)9(14)12-10/h4-5,11H,2-3,10H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=47.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.24233  SlogP: 0.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139012  Sterimol/B1: 2.38412  Sterimol/B2: 2.41562  Sterimol/B3: 2.95212
  Sterimol/B4: 4.14656  Sterimol/L: 15.3812 
 
 Surface and Volume Properties
  Accessible surface: 418.459  Positive charged surface: 262.736  Negative charged surface: 155.722  Volume: 188.875
  Hydrophobic surface: 177.435  Hydrophilic surface: 241.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.