MMsINC Database Search


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MMsINC code: MMs00999633

Type: Neutral
Formula: C₂₂H₁₇F₂N₃O₂

SMILES:

Fc1cc(F)ccc1Nc1nc(nc2c1cccc2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H17F2N3O2/c1-28-19-10-7-13(11-20(19)29-2)21-25-17-6-4-3-5-15(17)22(27-21)26-18-9-8-14(23)12-16(18)24/h3-12H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.369 kcal/mol

Physical Properties
Molecular Weight: 393.393 g/mol	logS: -7.44238	SlogP: 5.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0175071	Sterimol/B1: 2.4504	Sterimol/B2: 3.03179	Sterimol/B3: 4.9752
Sterimol/B4: 9.50096	Sterimol/L: 14.5559

Surface and Volume Properties
Accessible surface: 633.257	Positive charged surface: 380.167	Negative charged surface: 241.593	Volume: 353.125
Hydrophobic surface: 575.545	Hydrophilic surface: 57.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.