MMsINC Database Search


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MMsINC code: MMs02612849

Type: Neutral
Formula: C₁₈H₁₁F₃N₆

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(ncc1-c1nc2c(nc1)cccc2)N

InChI:

InChI=1/C18H11F3N6/c19-18(20,21)15-6-5-10(7-24-15)16-11(8-25-17(22)27-16)14-9-23-12-3-1-2-4-13(12)26-14/h1-9H,(H2,22,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.61 kcal/mol

Physical Properties
Molecular Weight: 368.322 g/mol	logS: -4.65125	SlogP: 4.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0959767	Sterimol/B1: 3.07344	Sterimol/B2: 3.23676	Sterimol/B3: 3.61717
Sterimol/B4: 8.65071	Sterimol/L: 14.7862

Surface and Volume Properties
Accessible surface: 554.427	Positive charged surface: 309.221	Negative charged surface: 240.146	Volume: 305.75
Hydrophobic surface: 296.063	Hydrophilic surface: 258.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.