MMsINC Database Search


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MMsINC code: MMs02609138

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H14F3N3O2/c1-25-15-8-4-14(5-9-15)24-17-22-10-13(11-23-17)12-2-6-16(7-3-12)26-18(19,20)21/h2-11H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1352 kcal/mol

Physical Properties
Molecular Weight: 361.323 g/mol	logS: -6.17589	SlogP: 5.2143	Reactive groups: 0

Topological Properties
Globularity: 0.0129361	Sterimol/B1: 2.02198	Sterimol/B2: 2.57897	Sterimol/B3: 3.00336
Sterimol/B4: 6.86468	Sterimol/L: 19.4257

Surface and Volume Properties
Accessible surface: 587.068	Positive charged surface: 319.768	Negative charged surface: 256.493	Volume: 307.5
Hydrophobic surface: 406.576	Hydrophilic surface: 180.492

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.