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IBS-ZINC04777048

 MMsINC code: MMs01892669
Type: Neutral
Formula: C19H19FN4O2
SMILES:   Fc1ccc(cc1)C1CC(=O)C(\C=N\Nc2nc(cc(n2)C)C)=C(O)C1
InChI:   InChI=1/C19H19FN4O2/c1-11-7-12(2)23-19(22-11)24-21-10-16-17(25)8-14(9-18(16)26)13-3-5-15(20)6-4-13/h3-7,10,14,25H,8-9H2,1-2H3,(H,22,23,24)/b21-10+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.9933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.385 g/mol  logS: -3.80282  SlogP: 3.58904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310109  Sterimol/B1: 1.98439  Sterimol/B2: 3.44327  Sterimol/B3: 3.9629
  Sterimol/B4: 8.31006  Sterimol/L: 19.8895 
 
 Surface and Volume Properties
  Accessible surface: 621.384  Positive charged surface: 384.536  Negative charged surface: 236.849  Volume: 328.875
  Hydrophobic surface: 479.471  Hydrophilic surface: 141.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.