MMsINC Database Search


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MMsINC code: MMs00181660

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H10F3N3O/c16-15(17,18)14(22)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)21-13/h1-8H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1596 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -5.77532	SlogP: 4.1506	Reactive groups: 0

Topological Properties
Globularity: 0.00785248	Sterimol/B1: 2.5732	Sterimol/B2: 2.79918	Sterimol/B3: 3.6513
Sterimol/B4: 4.50359	Sterimol/L: 16.9562

Surface and Volume Properties
Accessible surface: 509.799	Positive charged surface: 223.272	Negative charged surface: 286.528	Volume: 254.75
Hydrophobic surface: 318.329	Hydrophilic surface: 191.47

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.