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ENAMINE-ZINC03302935

 MMsINC code: MMs01359561
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4159 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: 0.0558723  Sterimol/B1: 2.40817  Sterimol/B2: 2.99834  Sterimol/B3: 4.67803
  Sterimol/B4: 6.84809  Sterimol/L: 18.681 
 
 Surface and Volume Properties
  Accessible surface: 636.775  Positive charged surface: 349.537  Negative charged surface: 283.057  Volume: 336.375
  Hydrophobic surface: 456.146  Hydrophilic surface: 180.629
 
 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.