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PUBCHEM-ZINC04117907

 MMsINC code: MMs03092783
Type: Neutral
Formula: C10H11N3O5
SMILES:   OC(=O)CCC(=O)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11N3O5/c14-9(5-6-10(15)16)12-11-7-1-3-8(4-2-7)13(17)18/h1-4,11H,5-6H2,(H,12,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=60.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -1.83417  SlogP: 0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066717  Sterimol/B1: 2.37427  Sterimol/B2: 2.37629  Sterimol/B3: 2.54863
  Sterimol/B4: 5.35132  Sterimol/L: 17.2883 
 
 Surface and Volume Properties
  Accessible surface: 465.849  Positive charged surface: 233.317  Negative charged surface: 232.532  Volume: 213.75
  Hydrophobic surface: 220.342  Hydrophilic surface: 245.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03092784
PUBCHEM-ZINC04117907