MMsINC Database Search


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MMsINC code: MMs00730972

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2cc3[nH]cnc3cc2)cc1

InChI:

InChI=1/C15H10F3N3O2/c16-15(17,18)23-11-4-2-10(3-5-11)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)=79.2353 kcal/mol

Physical Properties
Molecular Weight: 321.258 g/mol	logS: -4.9639	SlogP: 4.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0140409	Sterimol/B1: 2.12426	Sterimol/B2: 2.84604	Sterimol/B3: 3.68258
Sterimol/B4: 5.30077	Sterimol/L: 18.4919

Surface and Volume Properties
Accessible surface: 511.063	Positive charged surface: 248.864	Negative charged surface: 262.198	Volume: 257.75
Hydrophobic surface: 303.477	Hydrophilic surface: 207.586

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.