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NCID-ZINC01633861

 MMsINC code: MMs02277973
Type: Neutral
Formula: C13H16N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1C)CCCC2(C)C
InChI:   InChI=1/C13H16N2O4/c1-8-10(14(16)17)7-9-5-4-6-13(2,3)11(9)12(8)15(18)19/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -5.71904  SlogP: 3.42529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138428  Sterimol/B1: 3.40748  Sterimol/B2: 3.44305  Sterimol/B3: 3.51974
  Sterimol/B4: 5.93352  Sterimol/L: 11.5499 
 
 Surface and Volume Properties
  Accessible surface: 430.019  Positive charged surface: 217.495  Negative charged surface: 212.524  Volume: 235
  Hydrophobic surface: 276.841  Hydrophilic surface: 153.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.