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PUBCHEM-ZINC05283268

 MMsINC code: MMs03231648
Type: Neutral
Formula: C13H16N4
SMILES:   n1n(nnc1-c1ccccc1)CC(=C(C)C)C
InChI:   InChI=1/C13H16N4/c1-10(2)11(3)9-17-15-13(14-16-17)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=68.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.299 g/mol  logS: -3.08911  SlogP: 2.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732295  Sterimol/B1: 2.42864  Sterimol/B2: 3.6881  Sterimol/B3: 4.16611
  Sterimol/B4: 5.11305  Sterimol/L: 14.8238 
 
 Surface and Volume Properties
  Accessible surface: 472.496  Positive charged surface: 276.986  Negative charged surface: 195.51  Volume: 238.125
  Hydrophobic surface: 402.813  Hydrophilic surface: 69.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.