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ASINEX-ZINC00244509

 MMsINC code: MMs00098169
Type: Tautomer
Formula: C14H16N4
SMILES:   [nH]1c2c(nc1-c1n[nH]c(c1)C(C)(C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-14(2,3)12-8-11(17-18-12)13-15-9-6-4-5-7-10(9)16-13/h4-8H,1-3H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.31 g/mol  logS: -3.81378  SlogP: 3.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378998  Sterimol/B1: 2.37563  Sterimol/B2: 3.05812  Sterimol/B3: 4.8736
  Sterimol/B4: 4.93902  Sterimol/L: 15.619 
 
 Surface and Volume Properties
  Accessible surface: 480.896  Positive charged surface: 301.454  Negative charged surface: 179.442  Volume: 243.375
  Hydrophobic surface: 333.364  Hydrophilic surface: 147.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00098168
ASINEX-ZINC00244509