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NCID-ZINC05757403

 MMsINC code: MMs02494020
Type: Neutral
Formula: C11H17N3
SMILES:   [N+](=NC12CC3(CC(C1)CC(C3)C2)C)=[N-]
InChI:   InChI=1/C11H17N3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)13-14-12/h8-9H,2-7H2,1H3/t8-,9+,10-,11-

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Potential Energy
Epot(MMFF94)=49.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -3.09836  SlogP: 3.6556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.470052  Sterimol/B1: 2.47843  Sterimol/B2: 3.88841  Sterimol/B3: 3.93727
  Sterimol/B4: 5.41926  Sterimol/L: 10.8574 
 
 Surface and Volume Properties
  Accessible surface: 368.819  Positive charged surface: 246.803  Negative charged surface: 122.017  Volume: 192.375
  Hydrophobic surface: 270.662  Hydrophilic surface: 98.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.