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NCID-ZINC01590044

 MMsINC code: MMs02245105
Type: Neutral
Formula: C8H8N10
SMILES:   n1c(N)c2nc3c(nc(nc3N)N)nc2nc1N
InChI:   InChI=1/C8H8N10/c9-3-1-5(17-7(11)14-3)16-6-2(13-1)4(10)15-8(12)18-6/h(H8,9,10,11,12,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.222 g/mol  logS: -3.01636  SlogP: -1.3082  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11465e-07  Sterimol/B1: 2.09744  Sterimol/B2: 2.09804  Sterimol/B3: 3.99777
  Sterimol/B4: 4.3886  Sterimol/L: 13.5972 
 
 Surface and Volume Properties
  Accessible surface: 412.253  Positive charged surface: 303.053  Negative charged surface: 109.2  Volume: 195.875
  Hydrophobic surface: 0  Hydrophilic surface: 412.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.