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AURORAFEINCHEMIE-ZINC03999417

 MMsINC code: MMs00460051
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C1CC(Cc2ncnc(N)c12)(C)C
InChI:   InChI=1/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=33.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -2.07571  SlogP: 1.21387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153228  Sterimol/B1: 2.97142  Sterimol/B2: 3.84523  Sterimol/B3: 4.241
  Sterimol/B4: 4.39582  Sterimol/L: 10.6007 
 
 Surface and Volume Properties
  Accessible surface: 369.029  Positive charged surface: 260.569  Negative charged surface: 108.46  Volume: 184.5
  Hydrophobic surface: 180.841  Hydrophilic surface: 188.188
 
 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.