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IBS-ZINC00394310

 MMsINC code: MMs01735669
Type: Neutral
Formula: C8H10N6
SMILES:   n1c(N)c2nc(C)c(nc2nc1N)C
InChI:   InChI=1/C8H10N6/c1-3-4(2)12-7-5(11-3)6(9)13-8(10)14-7/h1-2H3,(H4,9,10,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -1.80554  SlogP: 0.20104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016956  Sterimol/B1: 2.51216  Sterimol/B2: 2.51365  Sterimol/B3: 3.32819
  Sterimol/B4: 5.32213  Sterimol/L: 11.5128 
 
 Surface and Volume Properties
  Accessible surface: 382.372  Positive charged surface: 275.963  Negative charged surface: 106.409  Volume: 175.125
  Hydrophobic surface: 159.991  Hydrophilic surface: 222.381
 
 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.