MMsINC Database Search


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MMsINC code: MMs02611005

Type: Neutral
Formula: C₁₆H₁₂F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ncccn2)c1)C

InChI:

InChI=1/C16H12F3N5/c1-10-22-13(11-4-2-5-12(8-11)16(17,18)19)9-14(23-10)24-15-20-6-3-7-21-15/h2-9H,1H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1808 kcal/mol

Physical Properties
Molecular Weight: 331.301 g/mol	logS: -5.16794	SlogP: 4.31592	Reactive groups: 0

Topological Properties
Globularity: 0.00794667	Sterimol/B1: 2.03005	Sterimol/B2: 2.51906	Sterimol/B3: 3.02939
Sterimol/B4: 7.88092	Sterimol/L: 17.3124

Surface and Volume Properties
Accessible surface: 548.223	Positive charged surface: 299.359	Negative charged surface: 243.472	Volume: 280.625
Hydrophobic surface: 357.734	Hydrophilic surface: 190.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.