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PUBCHEM-ZINC06071242

 MMsINC code: MMs03524082
Type: Neutral
Formula: C7H8N2O3
SMILES:   ON(O)c1cc(N=O)ccc1C
InChI:   InChI=1/C7H8N2O3/c1-5-2-3-6(8-10)4-7(5)9(11)12/h2-4,11-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1681 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: 0.0728248  Sterimol/B1: 2.37092  Sterimol/B2: 2.54377  Sterimol/B3: 3.11553
  Sterimol/B4: 5.9782  Sterimol/L: 10.3698 
 
 Surface and Volume Properties
  Accessible surface: 341.64  Positive charged surface: 170.524  Negative charged surface: 171.116  Volume: 148.625
  Hydrophobic surface: 239.097  Hydrophilic surface: 102.543
 
 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.