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PUBCHEM-ZINC04202371

 MMsINC code: MMs03098748
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)C(N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.83587  SlogP: 0.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170536  Sterimol/B1: 2.48603  Sterimol/B2: 2.74011  Sterimol/B3: 4.02168
  Sterimol/B4: 5.98456  Sterimol/L: 11.0925 
 
 Surface and Volume Properties
  Accessible surface: 368.003  Positive charged surface: 172.166  Negative charged surface: 195.837  Volume: 163.125
  Hydrophobic surface: 141.017  Hydrophilic surface: 226.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03098749
PUBCHEM-ZINC04202371