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ASINEX-ZINC00492422

 MMsINC code: MMs00137226
Type: Neutral
Formula: C10H16N6
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)C#N
InChI:   InChI=1/C10H16N6/c1-6(2)12-9-14-8(5-11)15-10(16-9)13-7(3)4/h6-7H,1-4H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-41.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -2.73819  SlogP: 1.38388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724933  Sterimol/B1: 2.19045  Sterimol/B2: 3.63678  Sterimol/B3: 4.57688
  Sterimol/B4: 6.10116  Sterimol/L: 14.1843 
 
 Surface and Volume Properties
  Accessible surface: 474.202  Positive charged surface: 329.067  Negative charged surface: 145.135  Volume: 224.25
  Hydrophobic surface: 226.848  Hydrophilic surface: 247.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.