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NCID-ZINC04984166

 MMsINC code: MMs02424165
Type: Neutral
Formula: C6H12N6
SMILES:   [N+](=NCCCCCCN=[N+]=[N-])=[N-]
InChI:   InChI=1/C6H12N6/c7-11-9-5-3-1-2-4-6-10-12-8/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -0.72986  SlogP: 3.1674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654001  Sterimol/B1: 2.13239  Sterimol/B2: 2.38772  Sterimol/B3: 3.01814
  Sterimol/B4: 3.64358  Sterimol/L: 15.4891 
 
 Surface and Volume Properties
  Accessible surface: 401.097  Positive charged surface: 220.914  Negative charged surface: 180.183  Volume: 165.375
  Hydrophobic surface: 212.249  Hydrophilic surface: 188.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.