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NCID-ZINC05601901

 MMsINC code: MMs02479502
Type: Tautomer
Formula: C10H10N2O4
SMILES:   O=C(\C=C(\O)/Nc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-4-2-3-5-9(8)12(15)16/h2-6,11,14H,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.54614  SlogP: 1.9951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109904  Sterimol/B1: 2.55  Sterimol/B2: 4.17722  Sterimol/B3: 4.46561
  Sterimol/B4: 4.56775  Sterimol/L: 12.1616 
 
 Surface and Volume Properties
  Accessible surface: 403.788  Positive charged surface: 205.506  Negative charged surface: 198.282  Volume: 193.75
  Hydrophobic surface: 269.071  Hydrophilic surface: 134.717
 
 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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Parent related molecule:


MMs02479501
NCID-ZINC05601901