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ENAMINE-ZINC03302933

 MMsINC code: MMs01359560
Type: Neutral
Formula: C20H17FN4O3
SMILES:   Fc1ccc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C20H17FN4O3/c21-13-5-7-14(8-6-13)23-18(26)11-25-19(27)17(24-20(25)28)9-12-10-22-16-4-2-1-3-15(12)16/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.379 g/mol  logS: -4.44517  SlogP: 2.40857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780801  Sterimol/B1: 2.41683  Sterimol/B2: 3.47717  Sterimol/B3: 4.91831
  Sterimol/B4: 7.14455  Sterimol/L: 18.0277 
 
 Surface and Volume Properties
  Accessible surface: 625.65  Positive charged surface: 343.725  Negative charged surface: 278.376  Volume: 338.625
  Hydrophobic surface: 445.302  Hydrophilic surface: 180.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.