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KEYORGANICS-ZINC02243912

 MMsINC code: MMs02109946
Type: Neutral
Formula: C12H9N3O7
SMILES:   O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(CC(O)=O)C1=O
InChI:   InChI=1/C12H9N3O7/c16-9(17)6-14-11(19)10(18)13(12(14)20)5-7-1-3-8(4-2-7)15(21)22/h1-4H,5-6H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=24.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.218 g/mol  logS: -2.86978  SlogP: 0.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938743  Sterimol/B1: 2.9217  Sterimol/B2: 3.15973  Sterimol/B3: 4.62212
  Sterimol/B4: 5.58363  Sterimol/L: 15.6356 
 
 Surface and Volume Properties
  Accessible surface: 484.483  Positive charged surface: 222.035  Negative charged surface: 262.448  Volume: 240.625
  Hydrophobic surface: 182.777  Hydrophilic surface: 301.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02109947
KEYORGANICS-ZINC02243912