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FDA-ZINC01271086

 MMsINC code: MMs01725421
Type: Neutral
Formula: C19H22F2N4O3
SMILES:   Fc1c(N2CC(NC(C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.406 g/mol  logS: -3.40487  SlogP: 1.8672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906039  Sterimol/B1: 2.46232  Sterimol/B2: 4.84752  Sterimol/B3: 5.88841
  Sterimol/B4: 6.3368  Sterimol/L: 15.9223 
 
 Surface and Volume Properties
  Accessible surface: 600.24  Positive charged surface: 416.681  Negative charged surface: 183.559  Volume: 343.75
  Hydrophobic surface: 328.335  Hydrophilic surface: 271.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.