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APOLLO-ZINC02570579

 MMsINC code: MMs00054624
Type: Neutral
Formula: C8H7N3O3
SMILES:   O=CN\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H7N3O3/c12-6-10-9-5-7-3-1-2-4-8(7)11(13)14/h1-6H,(H,10,12)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.162 g/mol  logS: -2.45676  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000806896  Sterimol/B1: 2.12174  Sterimol/B2: 2.15252  Sterimol/B3: 2.55403
  Sterimol/B4: 6.76766  Sterimol/L: 12.6714 
 
 Surface and Volume Properties
  Accessible surface: 376.31  Positive charged surface: 188.798  Negative charged surface: 187.511  Volume: 166.125
  Hydrophobic surface: 183.991  Hydrophilic surface: 192.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.