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MAYBRIDGE-ZINC00131351

 MMsINC code: MMs02137366
Type: Neutral
Formula: C10H12N6
SMILES:   n1cnc2nc(ncc2c1N)N1CCCC1
InChI:   InChI=1/C10H12N6/c11-8-7-5-12-10(16-3-1-2-4-16)15-9(7)14-6-13-8/h5-6H,1-4H2,(H2,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.248 g/mol  logS: -2.91545  SlogP: 0.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417364  Sterimol/B1: 2.48843  Sterimol/B2: 3.0063  Sterimol/B3: 3.09734
  Sterimol/B4: 5.60164  Sterimol/L: 12.3934 
 
 Surface and Volume Properties
  Accessible surface: 408.638  Positive charged surface: 326.317  Negative charged surface: 76.7857  Volume: 198.125
  Hydrophobic surface: 227.682  Hydrophilic surface: 180.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.