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PUBCHEM-ZINC02748594

 MMsINC code: MMs02916090
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(NCC)c1nc(ccc1)C(=O)NCC
InChI:   InChI=1/C11H15N3O2/c1-3-12-10(15)8-6-5-7-9(14-8)11(16)13-4-2/h5-7H,3-4H2,1-2H3,(H,12,15)(H,13,16)

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Potential Energy
Epot(MMFF94)=38.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.37926  SlogP: 0.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248852  Sterimol/B1: 2.04858  Sterimol/B2: 2.3751  Sterimol/B3: 2.37539
  Sterimol/B4: 9.03849  Sterimol/L: 11.5202 
 
 Surface and Volume Properties
  Accessible surface: 469.724  Positive charged surface: 317.354  Negative charged surface: 152.37  Volume: 219.625
  Hydrophobic surface: 314.713  Hydrophilic surface: 155.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.