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CHEMBLOCK-ZINC04354755

 MMsINC code: MMs00548684
Type: Neutral
Formula: C8H5N5O4
SMILES:   O=[N+]([O-])c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H5N5O4/c14-12(15)6-3-1-2-5(4-6)7-8(13(16)17)10-11-9-7/h1-4H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.159 g/mol  logS: -3.62808  SlogP: 1.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584294  Sterimol/B1: 2.097  Sterimol/B2: 2.50962  Sterimol/B3: 3.59365
  Sterimol/B4: 6.03308  Sterimol/L: 11.9018 
 
 Surface and Volume Properties
  Accessible surface: 379.816  Positive charged surface: 137.911  Negative charged surface: 241.905  Volume: 178.375
  Hydrophobic surface: 127.394  Hydrophilic surface: 252.422
 
 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.