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PUBCHEM-ZINC05975965

 MMsINC code: MMs03471440
Type: Neutral
Formula: C8H8N2O3
SMILES:   ONC(=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O3/c1-6(9-11)7-2-4-8(5-3-7)10(12)13/h2-5,9,11H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.2052  SlogP: 1.5443  Reactive groups: 1
 
 Topological Properties
  Globularity: 7.44097e-07  Sterimol/B1: 2.09832  Sterimol/B2: 2.10113  Sterimol/B3: 2.36477
  Sterimol/B4: 5.2078  Sterimol/L: 12.2207 
 
 Surface and Volume Properties
  Accessible surface: 358.401  Positive charged surface: 150.787  Negative charged surface: 207.614  Volume: 158.875
  Hydrophobic surface: 166.061  Hydrophilic surface: 192.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.