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ASINEX-ZINC04476898

 MMsINC code: MMs00340132
Type: Neutral
Formula: C11H14N4
SMILES:   n1c(cc(nc1-n1nc(cc1C)C)C)C
InChI:   InChI=1/C11H14N4/c1-7-5-8(2)13-11(12-7)15-10(4)6-9(3)14-15/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.29695  SlogP: 1.89598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245526  Sterimol/B1: 2.51222  Sterimol/B2: 2.51477  Sterimol/B3: 2.5449
  Sterimol/B4: 7.18702  Sterimol/L: 12.3768 
 
 Surface and Volume Properties
  Accessible surface: 441.33  Positive charged surface: 289.004  Negative charged surface: 152.326  Volume: 208.875
  Hydrophobic surface: 397.326  Hydrophilic surface: 44.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.