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NCID-ZINC01742059

 MMsINC code: MMs02359649
Type: Ionized
Formula: C5H14N5O2+
SMILES:   O=[N+]([O-])NC(NCC[NH+](C)C)=N
InChI:   InChI=1/C5H13N5O2/c1-9(2)4-3-7-5(6)8-10(11)12/h3-4H2,1-2H3,(H3,6,7,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.65471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.2 g/mol  logS: -0.55122  SlogP: -2.56343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501597  Sterimol/B1: 2.53004  Sterimol/B2: 3.20991  Sterimol/B3: 3.29529
  Sterimol/B4: 3.66654  Sterimol/L: 13.409 
 
 Surface and Volume Properties
  Accessible surface: 387.314  Positive charged surface: 272.999  Negative charged surface: 114.315  Volume: 165.5
  Hydrophobic surface: 144.414  Hydrophilic surface: 242.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02359648
NCID-ZINC01742059