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NANOSIN-ZINC04252814

 MMsINC code: MMs02204319
Type: Neutral
Formula: C7H7N3O4
SMILES:   O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1N)C
InChI:   InChI=1/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -3.16014  SlogP: 1.39362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214862  Sterimol/B1: 2.10724  Sterimol/B2: 2.51086  Sterimol/B3: 5.34632
  Sterimol/B4: 5.34716  Sterimol/L: 9.58442 
 
 Surface and Volume Properties
  Accessible surface: 346.381  Positive charged surface: 145.482  Negative charged surface: 200.9  Volume: 157.5
  Hydrophobic surface: 159.218  Hydrophilic surface: 187.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.