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ASINEX-ZINC04487630

 MMsINC code: MMs00341243
Type: Neutral
Formula: C9H15N3
SMILES:   n1n(C(C)C2CC2)c(N)cc1C
InChI:   InChI=1/C9H15N3/c1-6-5-9(10)12(11-6)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)=46.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -1.01638  SlogP: 1.84022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207124  Sterimol/B1: 2.40034  Sterimol/B2: 3.69204  Sterimol/B3: 4.4887
  Sterimol/B4: 6.02002  Sterimol/L: 11.3094 
 
 Surface and Volume Properties
  Accessible surface: 390.927  Positive charged surface: 265.175  Negative charged surface: 125.752  Volume: 180.125
  Hydrophobic surface: 274.978  Hydrophilic surface: 115.949
 
 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.