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PUBCHEM-ZINC06071244

 MMsINC code: MMs03524083
Type: Neutral
Formula: C7H8N2O3
SMILES:   ON(O)c1cc(N=O)c(cc1)C
InChI:   InChI=1/C7H8N2O3/c1-5-2-3-6(9(11)12)4-7(5)8-10/h2-4,11-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.32995  SlogP: 1.97772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127624  Sterimol/B1: 2.10219  Sterimol/B2: 2.51227  Sterimol/B3: 3.51625
  Sterimol/B4: 5.2931  Sterimol/L: 10.6737 
 
 Surface and Volume Properties
  Accessible surface: 343.973  Positive charged surface: 168.553  Negative charged surface: 175.42  Volume: 149
  Hydrophobic surface: 238.896  Hydrophilic surface: 105.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.