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ASINEX-ZINC00446080

 MMsINC code: MMs00135123
Type: Neutral
Formula: C10H14N6
SMILES:   n1c(nc(nc1NC)-n1nc(cc1C)C)C
InChI:   InChI=1/C10H14N6/c1-6-5-7(2)16(15-6)10-13-8(3)12-9(11-4)14-10/h5H,1-4H3,(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.264 g/mol  logS: -2.22312  SlogP: 1.02426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020419  Sterimol/B1: 2.51281  Sterimol/B2: 2.51312  Sterimol/B3: 4.27841
  Sterimol/B4: 5.78647  Sterimol/L: 13.6282 
 
 Surface and Volume Properties
  Accessible surface: 460.981  Positive charged surface: 338.176  Negative charged surface: 122.805  Volume: 218
  Hydrophobic surface: 367.436  Hydrophilic surface: 93.545
 
 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.