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CHEMBLOCK-ZINC04342484

 MMsINC code: MMs00547419
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])cc(C)c1N
InChI:   InChI=1/C8H8N2O4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,9H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=59.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.02586  SlogP: 1.18362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172632  Sterimol/B1: 2.12407  Sterimol/B2: 2.51489  Sterimol/B3: 2.91863
  Sterimol/B4: 7.18355  Sterimol/L: 10.511 
 
 Surface and Volume Properties
  Accessible surface: 359.228  Positive charged surface: 178.723  Negative charged surface: 180.505  Volume: 163.125
  Hydrophobic surface: 149.141  Hydrophilic surface: 210.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00547420
CHEMBLOCK-ZINC04342484