MMsINC Database Search


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MMsINC code: MMs02640293

Type: Neutral
Formula: C₁₉H₁₆F₃N₃

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)NCCc1ccccc1

InChI:

InChI=1/C19H16F3N3/c20-19(21,22)17-13-16(15-9-5-2-6-10-15)24-18(25-17)23-12-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6093 kcal/mol

Physical Properties
Molecular Weight: 343.352 g/mol	logS: -6.11996	SlogP: 5.12847	Reactive groups: 0

Topological Properties
Globularity: 0.0355552	Sterimol/B1: 3.61719	Sterimol/B2: 3.61799	Sterimol/B3: 5.02165
Sterimol/B4: 5.56588	Sterimol/L: 18.5732

Surface and Volume Properties
Accessible surface: 609.256	Positive charged surface: 300.166	Negative charged surface: 302.861	Volume: 312
Hydrophobic surface: 449.846	Hydrophilic surface: 159.41

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.