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KEYORGANICS-ZINC04090082

 MMsINC code: MMs02122096
Type: Neutral
Formula: C12H11N5
SMILES:   [nH]1c2c(cc1-c1nnc(NN)cc1)cccc2
InChI:   InChI=1/C12H11N5/c13-15-12-6-5-10(16-17-12)11-7-8-3-1-2-4-9(8)14-11/h1-7,14H,13H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.255 g/mol  logS: -2.78551  SlogP: 1.9105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00122976  Sterimol/B1: 2.13665  Sterimol/B2: 2.16442  Sterimol/B3: 3.23258
  Sterimol/B4: 4.6804  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 446.967  Positive charged surface: 241.755  Negative charged surface: 199.369  Volume: 214
  Hydrophobic surface: 279.055  Hydrophilic surface: 167.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.