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ASINEX-ZINC04487632

 MMsINC code: MMs00341245
Type: Neutral
Formula: C9H15N3
SMILES:   n1n(C(C)C2CC2)c(N)c(c1)C
InChI:   InChI=1/C9H15N3/c1-6-5-11-12(9(6)10)7(2)8-3-4-8/h5,7-8H,3-4,10H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -0.86346  SlogP: 1.84022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1777  Sterimol/B1: 3.2427  Sterimol/B2: 3.36826  Sterimol/B3: 3.92569
  Sterimol/B4: 4.05139  Sterimol/L: 11.5541 
 
 Surface and Volume Properties
  Accessible surface: 384.88  Positive charged surface: 271.967  Negative charged surface: 112.913  Volume: 181.25
  Hydrophobic surface: 272.727  Hydrophilic surface: 112.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.