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NCID-ZINC04430683

 MMsINC code: MMs02388352
Type: Neutral
Formula: C8H12N6
SMILES:   [nH]1nc2c(ncnc2NCC(C)C)n1
InChI:   InChI=1/C8H12N6/c1-5(2)3-9-7-6-8(11-4-10-7)13-14-12-6/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.66249  SlogP: 0.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513361  Sterimol/B1: 2.42292  Sterimol/B2: 2.61112  Sterimol/B3: 3.58062
  Sterimol/B4: 6.11339  Sterimol/L: 12.6374 
 
 Surface and Volume Properties
  Accessible surface: 400.51  Positive charged surface: 288.31  Negative charged surface: 112.2  Volume: 181.125
  Hydrophobic surface: 163.444  Hydrophilic surface: 237.066
 
 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.