MMsINC Database Search


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MMsINC code: MMs00999643

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C22H18FN3O2/c1-27-19-11-10-14(12-20(19)28-2)21-25-18-9-4-3-8-17(18)22(26-21)24-16-7-5-6-15(23)13-16/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.454 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -7.1474	SlogP: 5.1967	Reactive groups: 0

Topological Properties
Globularity: 0.021828	Sterimol/B1: 2.5614	Sterimol/B2: 3.12281	Sterimol/B3: 4.68088
Sterimol/B4: 9.52085	Sterimol/L: 14.5397

Surface and Volume Properties
Accessible surface: 631.23	Positive charged surface: 393.037	Negative charged surface: 227.812	Volume: 351
Hydrophobic surface: 573.358	Hydrophilic surface: 57.872

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.