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NCID-ZINC04984525

 MMsINC code: MMs02424379
Type: Neutral
Formula: C10H17N3
SMILES:   [N+](=NC1(CC(CC(=C1)C)(C)C)C)=[N-]
InChI:   InChI=1/C10H17N3/c1-8-5-9(2,3)7-10(4,6-8)12-13-11/h6H,5,7H2,1-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -2.69828  SlogP: 3.8217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.344117  Sterimol/B1: 2.12549  Sterimol/B2: 3.41131  Sterimol/B3: 3.6688
  Sterimol/B4: 7.40074  Sterimol/L: 10.2395 
 
 Surface and Volume Properties
  Accessible surface: 385.133  Positive charged surface: 244.436  Negative charged surface: 140.698  Volume: 191.125
  Hydrophobic surface: 262.811  Hydrophilic surface: 122.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.