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NCID-ZINC01733871

 MMsINC code: MMs02356238
Type: Neutral
Formula: C3H6N2O4
SMILES:   O=[N+]([O-])C([N+](=O)[O-])CC
InChI:   InChI=1/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.091 g/mol  logS: -1.52167  SlogP: 0.2759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20076  Sterimol/B1: 2.90318  Sterimol/B2: 2.9864  Sterimol/B3: 3.40825
  Sterimol/B4: 4.06189  Sterimol/L: 8.60987 
 
 Surface and Volume Properties
  Accessible surface: 272.776  Positive charged surface: 107.91  Negative charged surface: 164.866  Volume: 101.625
  Hydrophobic surface: 104.888  Hydrophilic surface: 167.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.