MMsINC Database Search


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MMsINC code: MMs01421891

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2cc3nc[nH]c3cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5145 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.83112	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0140285	Sterimol/B1: 2.28931	Sterimol/B2: 2.50391	Sterimol/B3: 2.97271
Sterimol/B4: 4.97647	Sterimol/L: 16.9451

Surface and Volume Properties
Accessible surface: 499.732	Positive charged surface: 241.795	Negative charged surface: 257.937	Volume: 250.75
Hydrophobic surface: 305.702	Hydrophilic surface: 194.03

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.