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PUBCHEM-ZINC05886945

 MMsINC code: MMs03429441
Type: Neutral
Formula: C10H14N6
SMILES:   n1c(N)c2nc(CC)c(nc2nc1N)CC
InChI:   InChI=1/C10H14N6/c1-3-5-6(4-2)14-9-7(13-5)8(11)15-10(12)16-9/h3-4H2,1-2H3,(H4,11,12,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.264 g/mol  logS: -2.20908  SlogP: 0.70894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766464  Sterimol/B1: 2.23277  Sterimol/B2: 2.53181  Sterimol/B3: 4.11546
  Sterimol/B4: 6.23682  Sterimol/L: 12.1481 
 
 Surface and Volume Properties
  Accessible surface: 427.781  Positive charged surface: 312.52  Negative charged surface: 115.262  Volume: 209.25
  Hydrophobic surface: 170.493  Hydrophilic surface: 257.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.