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CHEMBRIDGE-ZINC04949134

 MMsINC code: MMs00813048
Type: Neutral
Formula: C11H11N3O4
SMILES:   O=C(C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C)C
InChI:   InChI=1/C11H11N3O4/c1-7(15)11(8(2)16)13-12-9-3-5-10(6-4-9)14(17)18/h3-6,12H,1-2H3

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Potential Energy
Epot(MMFF94)=82.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.226 g/mol  logS: -3.00546  SlogP: 1.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317427  Sterimol/B1: 2.27186  Sterimol/B2: 2.50181  Sterimol/B3: 4.04
  Sterimol/B4: 6.91494  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 466.263  Positive charged surface: 203.95  Negative charged surface: 262.313  Volume: 220.375
  Hydrophobic surface: 293.006  Hydrophilic surface: 173.257
 
 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.