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PUBCHEM-ZINC05290986

 MMsINC code: MMs03233968
Type: Neutral
Formula: C10H9N3O4
SMILES:   O=C(\C(=N/Nc1ccc([N+](=O)[O-])cc1)\C=O)C
InChI:   InChI=1/C10H9N3O4/c1-7(15)10(6-14)12-11-8-2-4-9(5-3-8)13(16)17/h2-6,11H,1H3/b12-10+

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Potential Energy
Epot(MMFF94)=90.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.199 g/mol  logS: -2.6993  SlogP: 1.1506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0061026  Sterimol/B1: 2.05659  Sterimol/B2: 2.33689  Sterimol/B3: 2.40995
  Sterimol/B4: 6.09522  Sterimol/L: 14.2765 
 
 Surface and Volume Properties
  Accessible surface: 427.603  Positive charged surface: 200.06  Negative charged surface: 227.543  Volume: 201.25
  Hydrophobic surface: 228.927  Hydrophilic surface: 198.676
 
 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.