MMsINC Database Search


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MMsINC code: MMs02612634

Type: Neutral
Formula: C₁₅H₁₀F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1n[nH]cc1-c1ccncc1

InChI:

InChI=1/C15H10F3N3/c16-15(17,18)12-3-1-2-11(8-12)14-13(9-20-21-14)10-4-6-19-7-5-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7078 kcal/mol

Physical Properties
Molecular Weight: 289.26 g/mol	logS: -4.44089	SlogP: 4.469	Reactive groups: 0

Topological Properties
Globularity: 0.0918851	Sterimol/B1: 2.097	Sterimol/B2: 2.75766	Sterimol/B3: 4.51341
Sterimol/B4: 7.38268	Sterimol/L: 13.0689

Surface and Volume Properties
Accessible surface: 467.615	Positive charged surface: 237.239	Negative charged surface: 230.376	Volume: 248.375
Hydrophobic surface: 263.916	Hydrophilic surface: 203.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.