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NCID-ZINC05648282

 MMsINC code: MMs02482853
Type: Tautomer
Formula: C19H22N4
SMILES:   N(/NC(NC)=N)=C(/CCC)\c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C19H22N4/c1-3-6-18(22-23-19(20)21-2)14-9-10-17-15(12-14)11-13-7-4-5-8-16(13)17/h4-5,7-10,12H,3,6,11H2,1-2H3,(H3,20,21,23)/b22-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.73264  SlogP: 3.50574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184778  Sterimol/B1: 2.55935  Sterimol/B2: 3.08005  Sterimol/B3: 3.34623
  Sterimol/B4: 7.61701  Sterimol/L: 18.2397 
 
 Surface and Volume Properties
  Accessible surface: 595.188  Positive charged surface: 397.868  Negative charged surface: 185.915  Volume: 320
  Hydrophobic surface: 483.616  Hydrophilic surface: 111.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02482852
NCID-ZINC05648282