MMsINC Database Search


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MMsINC code: MMs01272078

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

Fc1c(F)c(F)ccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H11F3N2O/c17-11-5-6-13(16(19)15(11)18)21-14(22)7-9-8-20-12-4-2-1-3-10(9)12/h1-6,8,20H,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7917 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.59118	SlogP: 3.76637	Reactive groups: 0

Topological Properties
Globularity: 0.124805	Sterimol/B1: 2.51746	Sterimol/B2: 3.47087	Sterimol/B3: 4.63775
Sterimol/B4: 6.91097	Sterimol/L: 14.5787

Surface and Volume Properties
Accessible surface: 509.622	Positive charged surface: 258.771	Negative charged surface: 246.991	Volume: 256.75
Hydrophobic surface: 430.246	Hydrophilic surface: 79.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.