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CHEMBLOCK-ZINC00085465

 MMsINC code: MMs00495247
Type: Neutral
Formula: C12H11N7O2
SMILES:   O=[N+]([O-])c1cc(-n2nc(cc2C)C)c(cc1)-c1[nH]nnn1
InChI:   InChI=1/C12H11N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.267 g/mol  logS: -3.59204  SlogP: 1.57744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128829  Sterimol/B1: 2.50752  Sterimol/B2: 4.48198  Sterimol/B3: 5.06141
  Sterimol/B4: 6.26092  Sterimol/L: 13.2629 
 
 Surface and Volume Properties
  Accessible surface: 467.861  Positive charged surface: 214.905  Negative charged surface: 225.546  Volume: 245.25
  Hydrophobic surface: 309.25  Hydrophilic surface: 158.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.