MMsINC Database Search


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MMsINC code: MMs02614083

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCC=C

InChI:

InChI=1/C14H12F3N3O/c1-2-7-18-13-19-8-11(9-20-13)10-3-5-12(6-4-10)21-14(15,16)17/h2-6,8-9H,1,7H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.15 kcal/mol

Physical Properties
Molecular Weight: 295.264 g/mol	logS: -4.79788	SlogP: 4.06	Reactive groups: 0

Topological Properties
Globularity: 0.0125473	Sterimol/B1: 2.22516	Sterimol/B2: 3.26648	Sterimol/B3: 3.92772
Sterimol/B4: 3.98372	Sterimol/L: 18.9341

Surface and Volume Properties
Accessible surface: 516.218	Positive charged surface: 264.208	Negative charged surface: 241.926	Volume: 252.5
Hydrophobic surface: 283.285	Hydrophilic surface: 232.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.