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ENAMINE-ZINC06654198

 MMsINC code: MMs01694091
Type: Neutral
Formula: C19H20N6O3
SMILES:   o1cccc1CNC(=O)CN(C(=O)/C(/n1nnnc1C)=C\c1ccccc1)C
InChI:   InChI=1/C19H20N6O3/c1-14-21-22-23-25(14)17(11-15-7-4-3-5-8-15)19(27)24(2)13-18(26)20-12-16-9-6-10-28-16/h3-11H,12-13H2,1-2H3,(H,20,26)/b17-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.408 g/mol  logS: -3.31965  SlogP: 1.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423683  Sterimol/B1: 2.4438  Sterimol/B2: 2.62631  Sterimol/B3: 4.99354
  Sterimol/B4: 7.49304  Sterimol/L: 19.9852 
 
 Surface and Volume Properties
  Accessible surface: 645.872  Positive charged surface: 360.192  Negative charged surface: 257.624  Volume: 356
  Hydrophobic surface: 531.416  Hydrophilic surface: 114.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.