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PUBCHEM-ZINC06545305

 MMsINC code: MMs03788780
Type: Neutral
Formula: C19H18N6O2
SMILES:   O(C)c1ccccc1NC(=O)C1C(n2ncnc2NC1=C)c1cccnc1
InChI:   InChI=1/C19H18N6O2/c1-12-16(18(26)24-14-7-3-4-8-15(14)27-2)17(13-6-5-9-20-10-13)25-19(23-12)21-11-22-25/h3-11,16-17H,1H2,2H3,(H,24,26)(H,21,22,23)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.393 g/mol  logS: -3.29926  SlogP: 2.5607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120504  Sterimol/B1: 2.5334  Sterimol/B2: 4.4017  Sterimol/B3: 4.64921
  Sterimol/B4: 8.7469  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 596.337  Positive charged surface: 414.81  Negative charged surface: 181.527  Volume: 335.5
  Hydrophobic surface: 431.363  Hydrophilic surface: 164.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.