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NANOSIN-ZINC03164406

 MMsINC code: MMs02202897
Type: Neutral
Formula: C7H7N3O4
SMILES:   O=[N+]([O-])c1cc(NC)cc([N+](=O)[O-])c1
InChI:   InChI=1/C7H7N3O4/c1-8-5-2-6(9(11)12)4-7(3-5)10(13)14/h2-4,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -2.7618  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145576  Sterimol/B1: 2.375  Sterimol/B2: 2.37539  Sterimol/B3: 4.41406
  Sterimol/B4: 5.65614  Sterimol/L: 11.3509 
 
 Surface and Volume Properties
  Accessible surface: 366.638  Positive charged surface: 166.135  Negative charged surface: 200.504  Volume: 156.5
  Hydrophobic surface: 177.164  Hydrophilic surface: 189.474
 
 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.