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NCID-ZINC01667137

 MMsINC code: MMs02303308
Type: Neutral
Formula: C4H10N4O3
SMILES:   OCCCNC(N[N+](=O)[O-])=N
InChI:   InChI=1/C4H10N4O3/c5-4(7-8(10)11)6-2-1-3-9/h9H,1-3H2,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.149 g/mol  logS: -0.67695  SlogP: -1.32553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271485  Sterimol/B1: 2.37589  Sterimol/B2: 2.37819  Sterimol/B3: 3.03709
  Sterimol/B4: 3.19417  Sterimol/L: 13.4673 
 
 Surface and Volume Properties
  Accessible surface: 348.726  Positive charged surface: 217.316  Negative charged surface: 131.411  Volume: 137
  Hydrophobic surface: 114.768  Hydrophilic surface: 233.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.