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NCID-ZINC01583722

 MMsINC code: MMs02240536
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C(C)c1[nH]cc([N+](=O)[O-])c1
InChI:   InChI=1/C6H6N2O3/c1-4(9)6-2-5(3-7-6)8(10)11/h2-3,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -1.08352  SlogP: 1.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163459  Sterimol/B1: 2.37429  Sterimol/B2: 2.37582  Sterimol/B3: 3.53578
  Sterimol/B4: 3.85793  Sterimol/L: 11.1884 
 
 Surface and Volume Properties
  Accessible surface: 317.001  Positive charged surface: 133.005  Negative charged surface: 183.996  Volume: 128.25
  Hydrophobic surface: 140.53  Hydrophilic surface: 176.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.