MMsINC Database Search


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MMsINC code: MMs00565062

Type: Neutral
Formula: C₁₅H₁₁F₂N₃O

SMILES:

Fc1cccc(F)c1C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11F2N3O/c16-9-4-3-5-10(17)14(9)15(21)18-8-13-19-11-6-1-2-7-12(11)20-13/h1-7H,8H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9245 kcal/mol

Physical Properties
Molecular Weight: 287.269 g/mol	logS: -4.14039	SlogP: 3.0375	Reactive groups: 0

Topological Properties
Globularity: 0.0955134	Sterimol/B1: 2.46199	Sterimol/B2: 3.77261	Sterimol/B3: 4.05934
Sterimol/B4: 5.31515	Sterimol/L: 15.4747

Surface and Volume Properties
Accessible surface: 520.899	Positive charged surface: 266.481	Negative charged surface: 254.418	Volume: 251.375
Hydrophobic surface: 422.685	Hydrophilic surface: 98.214

Pharmacophoric Properties
Hydrogen bond donors: 3	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.