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PUBCHEM-ZINC05784706

MMsINC code: MMs03384950

Type: Neutral
Formula: C12H10N4O4
SMILES:   ON(O)c1cc([N+](=O)[O-])c(N=C2C=CC(=N)C=C2)cc1
InChI:   InChI=1/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,13,17-18H/b13-8-,14-9-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -3.651  SlogP: 2.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548502  Sterimol/B1: 2.30155  Sterimol/B2: 2.8606  Sterimol/B3: 3.76389
  Sterimol/B4: 6.40069  Sterimol/L: 14.4678 
 
 Surface and Volume Properties
  Accessible surface: 471.427  Positive charged surface: 226.08  Negative charged surface: 245.347  Volume: 233.5
  Hydrophobic surface: 229.199  Hydrophilic surface: 242.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.