MMsINC Database Search


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MMsINC code: MMs01384420

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₂

SMILES:

FC(F)(F)CNC(=O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C17H13F3N2O2/c18-17(19,20)11-22-16(23)10-24-15-7-5-14(6-8-15)13-3-1-12(9-21)2-4-13/h1-8H,10-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.327 kcal/mol

Physical Properties
Molecular Weight: 334.297 g/mol	logS: -5.46813	SlogP: 3.70248	Reactive groups: 0

Topological Properties
Globularity: 0.00635805	Sterimol/B1: 2.51381	Sterimol/B2: 2.63754	Sterimol/B3: 2.6386
Sterimol/B4: 6.0712	Sterimol/L: 21.1569

Surface and Volume Properties
Accessible surface: 575.283	Positive charged surface: 251.777	Negative charged surface: 312.435	Volume: 289.875
Hydrophobic surface: 331.267	Hydrophilic surface: 244.016

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.