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NCID-ZINC04428619

 MMsINC code: MMs02386924
Type: Neutral
Formula: C5H12N7+
SMILES:   [NH+](CCN=[N+]=[N-])(CCN=[N+]=[N-])C
InChI:   InChI=1/C5H11N7/c1-12(4-2-8-10-6)5-3-9-11-7/h2-5H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.2 g/mol  logS: 0.20372  SlogP: 0.1217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741328  Sterimol/B1: 1.969  Sterimol/B2: 2.89695  Sterimol/B3: 2.9815
  Sterimol/B4: 4.7311  Sterimol/L: 15.4024 
 
 Surface and Volume Properties
  Accessible surface: 395.221  Positive charged surface: 228.009  Negative charged surface: 167.212  Volume: 165.125
  Hydrophobic surface: 164.193  Hydrophilic surface: 231.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs02386925
NCID-ZINC04428619