MMsINC Database Search


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MMsINC code: MMs02903460

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O

SMILES:

Fc1cccc(F)c1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14F2N2O/c18-13-5-3-6-14(19)16(13)17(22)20-9-8-11-10-21-15-7-2-1-4-12(11)15/h1-7,10,21H,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9341 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.24024	SlogP: 3.41857	Reactive groups: 0

Topological Properties
Globularity: 0.026549	Sterimol/B1: 2.56361	Sterimol/B2: 3.01248	Sterimol/B3: 3.85203
Sterimol/B4: 6.79306	Sterimol/L: 16.9225

Surface and Volume Properties
Accessible surface: 543.482	Positive charged surface: 284.748	Negative charged surface: 254.015	Volume: 276.125
Hydrophobic surface: 453.112	Hydrophilic surface: 90.37

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.