MMsINC Database Search


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MMsINC code: MMs00858164

Type: Tautomer
Formula: C₁₇H₁₁F₆N₃

SMILES:

FC(F)(F)C1(N=C(NC(=N1)c1ccccc1)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H11F6N3/c18-16(19,20)15(17(21,22)23)25-13(11-7-3-1-4-8-11)24-14(26-15)12-9-5-2-6-10-12/h1-10H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.872 kcal/mol

Physical Properties
Molecular Weight: 371.284 g/mol	logS: -6.24654	SlogP: 5.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0631966	Sterimol/B1: 3.21478	Sterimol/B2: 3.59819	Sterimol/B3: 4.13963
Sterimol/B4: 7.64753	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 544.706	Positive charged surface: 201.519	Negative charged surface: 343.186	Volume: 291
Hydrophobic surface: 359.065	Hydrophilic surface: 185.641

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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Parent related molecule:

MMs00858163
CHEMDIV-ZINC00721319