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IBS-ZINC05370970

 MMsINC code: MMs01944734
Type: Neutral
Formula: C21H20FN5O
SMILES:   Fc1ccc(cc1)C1N2C(NC(=N1)Nc1ccc(cc1C)C)=NC(=CC2=O)C
InChI:   InChI=1/C21H20FN5O/c1-12-4-9-17(13(2)10-12)24-20-25-19(15-5-7-16(22)8-6-15)27-18(28)11-14(3)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.423 g/mol  logS: -5.58199  SlogP: 3.70994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165718  Sterimol/B1: 2.69001  Sterimol/B2: 5.52821  Sterimol/B3: 6.35005
  Sterimol/B4: 7.25174  Sterimol/L: 15.9613 
 
 Surface and Volume Properties
  Accessible surface: 635.219  Positive charged surface: 365.866  Negative charged surface: 269.354  Volume: 352.375
  Hydrophobic surface: 544.277  Hydrophilic surface: 90.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.