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NCID-ZINC05566575

 MMsINC code: MMs02475505
Type: Neutral
Formula: C14H19N3
SMILES:   [N+](=NC12CC3C4C(C1)C1C(C2)C3CC(C4)C1)=[N-]
InChI:   InChI=1/C14H19N3/c15-17-16-14-4-11-8-1-7-2-9(11)13(6-14)10(3-7)12(8)5-14/h7-13H,1-6H2/t7-,8+,9-,10+,11+,12-,13+,14+

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Potential Energy
Epot(MMFF94)=60.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -4.43994  SlogP: 3.7575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.382551  Sterimol/B1: 2.77135  Sterimol/B2: 3.62481  Sterimol/B3: 3.62524
  Sterimol/B4: 5.1195  Sterimol/L: 11.8915 
 
 Surface and Volume Properties
  Accessible surface: 395.799  Positive charged surface: 280.593  Negative charged surface: 115.205  Volume: 220.75
  Hydrophobic surface: 315.664  Hydrophilic surface: 80.135
 
 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.