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ENAMINE-ZINC04485169

 MMsINC code: MMs01541366
Type: Tautomer
Formula: C19H19N3O3
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C19H19N3O3/c1-4-8-22-13(2)10-15(14(22)3)17(23)12-25-19(24)16-11-21-9-6-5-7-18(21)20-16/h4-7,9-11H,1,8,12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -2.70986  SlogP: 3.29104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155166  Sterimol/B1: 2.40187  Sterimol/B2: 2.96169  Sterimol/B3: 3.71313
  Sterimol/B4: 6.8636  Sterimol/L: 19.7436 
 
 Surface and Volume Properties
  Accessible surface: 619.962  Positive charged surface: 351.747  Negative charged surface: 268.215  Volume: 330.625
  Hydrophobic surface: 452.562  Hydrophilic surface: 167.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01541365
ENAMINE-ZINC04485169