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CHEMBLOCK-ZINC02381267

 MMsINC code: MMs00531498
Type: Neutral
Formula: C8H6N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2nn(cc12)C
InChI:   InChI=1/C8H6N4O4/c1-10-4-6-7(9-10)2-5(11(13)14)3-8(6)12(15)16/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -3.14207  SlogP: 1.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103855  Sterimol/B1: 2.09828  Sterimol/B2: 2.51317  Sterimol/B3: 3.57859
  Sterimol/B4: 5.94885  Sterimol/L: 12.0916 
 
 Surface and Volume Properties
  Accessible surface: 384.691  Positive charged surface: 163.636  Negative charged surface: 215.491  Volume: 174.625
  Hydrophobic surface: 179.358  Hydrophilic surface: 205.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.