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ASINEX-ZINC00856599

 MMsINC code: MMs00195361
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-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2311 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: 0.0604165  Sterimol/B1: 2.00525  Sterimol/B2: 2.65223  Sterimol/B3: 3.4647
  Sterimol/B4: 7.07  Sterimol/L: 12.65 
 
 Surface and Volume Properties
  Accessible surface: 452.968  Positive charged surface: 346.387  Negative charged surface: 106.581  Volume: 224.75
  Hydrophobic surface: 407.911  Hydrophilic surface: 45.057
 
 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.