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PUBCHEM-ZINC05115181

 MMsINC code: MMs03203293
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C1NC(=NC=C1CC)N
InChI:   InChI=1/C6H9N3O/c1-2-4-3-8-6(7)9-5(4)10/h3H,2H2,1H3,(H3,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-26.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -1.14598  SlogP: -0.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767483  Sterimol/B1: 2.13986  Sterimol/B2: 3.47746  Sterimol/B3: 3.79403
  Sterimol/B4: 3.83069  Sterimol/L: 10.7382 
 
 Surface and Volume Properties
  Accessible surface: 315.966  Positive charged surface: 225.744  Negative charged surface: 90.2222  Volume: 131.375
  Hydrophobic surface: 130.939  Hydrophilic surface: 185.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.