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MDPI-ZINC03852440

 MMsINC code: MMs02183883
Type: Neutral
Formula: C9H9N3O6
SMILES:   O(CC)C(=O)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C9H9N3O6/c1-2-18-9(13)10-6-4-3-5-7(11(14)15)8(6)12(16)17/h3-5H,2H2,1H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=56.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -3.57146  SlogP: 2.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224992  Sterimol/B1: 2.78359  Sterimol/B2: 2.93309  Sterimol/B3: 4.11099
  Sterimol/B4: 5.14995  Sterimol/L: 14.8694 
 
 Surface and Volume Properties
  Accessible surface: 440.948  Positive charged surface: 208.735  Negative charged surface: 232.212  Volume: 204.125
  Hydrophobic surface: 222.231  Hydrophilic surface: 218.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.