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PUBCHEM-ZINC05178989

 MMsINC code: MMs03221171
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=N\C(=C(/Nc1ccccc1N\C(=C(\N=O)/C)\C)\C)\C
InChI:   InChI=1/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,15-16H,1-4H3/b11-9-,12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -3.13592  SlogP: 4.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103616  Sterimol/B1: 2.44549  Sterimol/B2: 4.52194  Sterimol/B3: 4.53302
  Sterimol/B4: 5.50636  Sterimol/L: 14.0772 
 
 Surface and Volume Properties
  Accessible surface: 494.465  Positive charged surface: 262.515  Negative charged surface: 231.95  Volume: 264.625
  Hydrophobic surface: 478.418  Hydrophilic surface: 16.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.