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NANOSIN-ZINC04199583

MMsINC code: MMs02204269

Type: Neutral
Formula: C14H14N6
SMILES:   [nH]1c2c(c3nnc(nc13)NN=C1CCCC1)cccc2
InChI:   InChI=1/C14H14N6/c1-2-6-9(5-1)17-19-14-16-13-12(18-20-14)10-7-3-4-8-11(10)15-13/h3-4,7-8H,1-2,5-6H2,(H2,15,16,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.308 g/mol  logS: -4.22133  SlogP: 2.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100152  Sterimol/B1: 2.73274  Sterimol/B2: 2.84827  Sterimol/B3: 2.95489
  Sterimol/B4: 5.09449  Sterimol/L: 17.4986 
 
 Surface and Volume Properties
  Accessible surface: 511.39  Positive charged surface: 319.961  Negative charged surface: 185.585  Volume: 251.25
  Hydrophobic surface: 377.595  Hydrophilic surface: 133.795
 
 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.