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NCID-ZINC01664055

 MMsINC code: MMs02300366
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=[N+]([O-])c1c(C)c(C)c(C)c([N+](=O)[O-])c1C
InChI:   InChI=1/C10H12N2O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -3.92067  SlogP: 2.73668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868435  Sterimol/B1: 2.86444  Sterimol/B2: 2.87179  Sterimol/B3: 4.81632
  Sterimol/B4: 4.81838  Sterimol/L: 9.71663 
 
 Surface and Volume Properties
  Accessible surface: 396.966  Positive charged surface: 164.659  Negative charged surface: 232.307  Volume: 199.25
  Hydrophobic surface: 259.261  Hydrophilic surface: 137.705
 
 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.