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ASINEX-ZINC06678465

 MMsINC code: MMs00442652
Type: Neutral
Formula: C11H15N3O
SMILES:   OC(C)c1nc2cc(N)ccc2n1CC
InChI:   InChI=1/C11H15N3O/c1-3-14-10-5-4-8(12)6-9(10)13-11(14)7(2)15/h4-7,15H,3,12H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.67673  SlogP: 2.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806352  Sterimol/B1: 2.37391  Sterimol/B2: 2.41067  Sterimol/B3: 3.77523
  Sterimol/B4: 6.33795  Sterimol/L: 12.427 
 
 Surface and Volume Properties
  Accessible surface: 419.618  Positive charged surface: 280.632  Negative charged surface: 138.986  Volume: 205.125
  Hydrophobic surface: 243.051  Hydrophilic surface: 176.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.