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ASINEX-ZINC04639060

 MMsINC code: MMs00357318
Type: Neutral
Formula: C11H15N3O
SMILES:   OC(CN1c2c(N(C)C1=N)cccc2)C
InChI:   InChI=1/C11H15N3O/c1-8(15)7-14-10-6-4-3-5-9(10)13(2)11(14)12/h3-6,8,12,15H,7H2,1-2H3/b12-11-/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.72  SlogP: 1.25837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664683  Sterimol/B1: 2.82039  Sterimol/B2: 3.08148  Sterimol/B3: 4.84965
  Sterimol/B4: 5.22361  Sterimol/L: 11.4657 
 
 Surface and Volume Properties
  Accessible surface: 411.275  Positive charged surface: 287.722  Negative charged surface: 123.553  Volume: 207.875
  Hydrophobic surface: 301.854  Hydrophilic surface: 109.421
 
 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.