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ASINEX-ZINC04115104

 MMsINC code: MMs00304614
Type: Neutral
Formula: C6H3N7O2
SMILES:   O=[N+]([O-])c1c2n[nH]nc2c2n[nH]nc2c1
InChI:   InChI=1/C6H3N7O2/c14-13(15)3-1-2-4(8-11-7-2)6-5(3)9-12-10-6/h1H,(H,7,8,11)(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.137 g/mol  logS: -1.71867  SlogP: 0.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.66984e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 3.3518
  Sterimol/B4: 6.10706  Sterimol/L: 10.7415 
 
 Surface and Volume Properties
  Accessible surface: 338.843  Positive charged surface: 155.707  Negative charged surface: 183.136  Volume: 145.5
  Hydrophobic surface: 41.0336  Hydrophilic surface: 297.8094
 
 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.