MMsINC Database Search


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MMsINC code: MMs02612858

Type: Neutral
Formula: C₁₇H₁₀F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1n[nH]cc1-c1nc2c(nc1)cccc2

InChI:

InChI=1/C17H10F3N5/c18-17(19,20)15-6-5-10(7-22-15)16-11(8-23-25-16)14-9-21-12-3-1-2-4-13(12)24-14/h1-9H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.523 kcal/mol

Physical Properties
Molecular Weight: 341.296 g/mol	logS: -3.86181	SlogP: 4.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0459742	Sterimol/B1: 2.73509	Sterimol/B2: 2.9358	Sterimol/B3: 3.1985
Sterimol/B4: 9.28353	Sterimol/L: 13.1402

Surface and Volume Properties
Accessible surface: 509.338	Positive charged surface: 249.555	Negative charged surface: 259.783	Volume: 283.5
Hydrophobic surface: 275.113	Hydrophilic surface: 234.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.