MMsINC Database Search


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MMsINC code: MMs00975626

Type: Neutral
Formula: C₂₃H₁₄F₃N₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.122 kcal/mol

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

Topological Properties
Globularity: 0.0379467	Sterimol/B1: 2.38695	Sterimol/B2: 2.52112	Sterimol/B3: 3.77717
Sterimol/B4: 10.128	Sterimol/L: 17.1939

Surface and Volume Properties
Accessible surface: 620.045	Positive charged surface: 328.671	Negative charged surface: 281.921	Volume: 349.875
Hydrophobic surface: 574.57	Hydrophilic surface: 45.475

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.