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NCID-ZINC05103421

 MMsINC code: MMs02439819
Type: Neutral
Formula: C11H17N3
SMILES:   [N+](=NCCC=1C2CC(CC=1)C2(C)C)=[N-]
InChI:   InChI=1/C11H17N3/c1-11(2)9-4-3-8(10(11)7-9)5-6-13-14-12/h3,9-10H,4-7H2,1-2H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -3.16763  SlogP: 3.6792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234535  Sterimol/B1: 2.27937  Sterimol/B2: 3.1147  Sterimol/B3: 4.93009
  Sterimol/B4: 5.24492  Sterimol/L: 12.3138 
 
 Surface and Volume Properties
  Accessible surface: 409.142  Positive charged surface: 193.652  Negative charged surface: 140.31  Volume: 201.125
  Hydrophobic surface: 274.12  Hydrophilic surface: 135.022
 
 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.