MMsINC Database Search


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MMsINC code: MMs00975704

Type: Neutral
Formula: C₂₃H₁₄F₃N₃O

SMILES:

Fc1cc(F)cc2c1ncc1c2n(nc1-c1cc(OC)ccc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H14F3N3O/c1-30-17-4-2-3-13(9-17)21-19-12-27-22-18(10-15(25)11-20(22)26)23(19)29(28-21)16-7-5-14(24)6-8-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.843 kcal/mol

Physical Properties
Molecular Weight: 405.379 g/mol	logS: -7.30451	SlogP: 5.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0350188	Sterimol/B1: 2.24008	Sterimol/B2: 3.84986	Sterimol/B3: 4.87989
Sterimol/B4: 7.70814	Sterimol/L: 16.4291

Surface and Volume Properties
Accessible surface: 624.853	Positive charged surface: 331.322	Negative charged surface: 283.196	Volume: 351.125
Hydrophobic surface: 577.928	Hydrophilic surface: 46.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.