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ENAMINE-ZINC06648765

 MMsINC code: MMs01690233
Type: Neutral
Formula: C21H18FN5O2
SMILES:   Fc1ccc(-n2cncc2C(=O)NNC(=O)CCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C21H18FN5O2/c22-15-6-8-16(9-7-15)27-13-23-12-19(27)21(29)26-25-20(28)10-5-14-11-24-18-4-2-1-3-17(14)18/h1-4,6-9,11-13,24H,5,10H2,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.406 g/mol  logS: -4.58668  SlogP: 2.88647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561851  Sterimol/B1: 2.50425  Sterimol/B2: 4.29658  Sterimol/B3: 6.16222
  Sterimol/B4: 6.29726  Sterimol/L: 18.7711 
 
 Surface and Volume Properties
  Accessible surface: 677.073  Positive charged surface: 399.461  Negative charged surface: 272.905  Volume: 357.625
  Hydrophobic surface: 513.621  Hydrophilic surface: 163.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.