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NCID-ZINC01620671

 MMsINC code: MMs02268769
Type: Neutral
Formula: C9H11N3O6
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CCC(OCC)=O
InChI:   InChI=1/C9H11N3O6/c1-2-18-7(13)3-4-11-5-6(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15)

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Potential Energy
Epot(MMFF94)=4.84295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.202 g/mol  logS: -1.75062  SlogP: -0.3905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535068  Sterimol/B1: 2.22578  Sterimol/B2: 4.22031  Sterimol/B3: 4.42258
  Sterimol/B4: 4.73881  Sterimol/L: 15.3734 
 
 Surface and Volume Properties
  Accessible surface: 455.217  Positive charged surface: 253.019  Negative charged surface: 202.198  Volume: 209
  Hydrophobic surface: 190.312  Hydrophilic surface: 264.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.