MMsINC Database Search


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MMsINC code: MMs02614607

Type: Neutral
Formula: C₁₅H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C15H14F3N3/c1-3-7-19-14-9-13(20-10(2)21-14)11-5-4-6-12(8-11)15(16,17)18/h3-6,8-9H,1,7H2,2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4556 kcal/mol

Physical Properties
Molecular Weight: 293.292 g/mol	logS: -4.33571	SlogP: 4.38022	Reactive groups: 0

Topological Properties
Globularity: 0.022052	Sterimol/B1: 2.03592	Sterimol/B2: 2.58444	Sterimol/B3: 2.83933
Sterimol/B4: 9.37458	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 530.379	Positive charged surface: 259.773	Negative charged surface: 265.214	Volume: 265
Hydrophobic surface: 303.435	Hydrophilic surface: 226.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.