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ASINEX-ZINC04947351

 MMsINC code: MMs00410811
Type: Neutral
Formula: C14H16N4O
SMILES:   O=C1N=C(NC(=C1)C)N\N=C(\C)/c1ccc(cc1)C
InChI:   InChI=1/C14H16N4O/c1-9-4-6-12(7-5-9)11(3)17-18-14-15-10(2)8-13(19)16-14/h4-8H,1-3H3,(H2,15,16,18,19)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -3.6012  SlogP: 1.69822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762358  Sterimol/B1: 2.10237  Sterimol/B2: 2.51262  Sterimol/B3: 3.94735
  Sterimol/B4: 5.68532  Sterimol/L: 16.7887 
 
 Surface and Volume Properties
  Accessible surface: 518.714  Positive charged surface: 299.749  Negative charged surface: 218.965  Volume: 254.25
  Hydrophobic surface: 396.169  Hydrophilic surface: 122.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.