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ASINEX-ZINC04966178

 MMsINC code: MMs00415033
Type: Neutral
Formula: C17H18N4
SMILES:   n12nc(cc1N=C(C=C2NCC=C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H18N4/c1-4-9-18-16-10-13(3)19-17-11-15(20-21(16)17)14-7-5-12(2)6-8-14/h4-8,10-11,18H,1,9H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.39763  SlogP: 3.53852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013207  Sterimol/B1: 2.64598  Sterimol/B2: 2.78115  Sterimol/B3: 5.29015
  Sterimol/B4: 6.9733  Sterimol/L: 15.8695 
 
 Surface and Volume Properties
  Accessible surface: 564.355  Positive charged surface: 330.41  Negative charged surface: 233.945  Volume: 287
  Hydrophobic surface: 454.793  Hydrophilic surface: 109.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.