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ASINEX-ZINC00856601

 MMsINC code: MMs00195362
Type: Neutral
Formula: C12H19N3
SMILES:   n1c(cc(nc1N1CC(CCC1)C)C)C
InChI:   InChI=1/C12H19N3/c1-9-5-4-6-15(8-9)12-13-10(2)7-11(3)14-12/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -2.39959  SlogP: 2.32974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604242  Sterimol/B1: 2.15798  Sterimol/B2: 2.65082  Sterimol/B3: 3.46602
  Sterimol/B4: 7.2462  Sterimol/L: 12.5847 
 
 Surface and Volume Properties
  Accessible surface: 450.629  Positive charged surface: 343.872  Negative charged surface: 106.758  Volume: 222.375
  Hydrophobic surface: 405.72  Hydrophilic surface: 44.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.