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PUBCHEM-ZINC05283948

 MMsINC code: MMs03232103
Type: Neutral
Formula: C14H21N3
SMILES:   n1nn(c2c1cccc2)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C14H21N3/c1-13(2,3)10-14(4,5)17-12-9-7-6-8-11(12)15-16-17/h6-9H,10H2,1-5H3

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Potential Energy
Epot(MMFF94)=151.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -3.77973  SlogP: 3.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21588  Sterimol/B1: 2.15107  Sterimol/B2: 4.05755  Sterimol/B3: 4.33358
  Sterimol/B4: 5.6103  Sterimol/L: 12.6829 
 
 Surface and Volume Properties
  Accessible surface: 434.774  Positive charged surface: 259.877  Negative charged surface: 174.897  Volume: 243.25
  Hydrophobic surface: 323.581  Hydrophilic surface: 111.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.