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PUBCHEM-ZINC00400173

 MMsINC code: MMs02675441
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C8H11N3O/c1-5-4-6(2)10-8(9-5)11-7(3)12/h4H,1-3H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=2.39575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.72571  SlogP: 1.05184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282254  Sterimol/B1: 2.03636  Sterimol/B2: 2.51202  Sterimol/B3: 2.51288
  Sterimol/B4: 7.19746  Sterimol/L: 11.3879 
 
 Surface and Volume Properties
  Accessible surface: 379.493  Positive charged surface: 251.404  Negative charged surface: 128.089  Volume: 166.625
  Hydrophobic surface: 295.827  Hydrophilic surface: 83.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.