MMsINC Database Search


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MMsINC code: MMs02104039

Type: Tautomer
Formula: C₁₁H₈F₃N₅

SMILES:

FC(F)(F)c1cc2nc([nH]c2cc1)Cn1ncnc1

InChI:

InChI=1/C11H8F3N5/c12-11(13,14)7-1-2-8-9(3-7)18-10(17-8)4-19-6-15-5-16-19/h1-3,5-6H,4H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4444 kcal/mol

Physical Properties
Molecular Weight: 267.214 g/mol	logS: -2.95336	SlogP: 2.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0816856	Sterimol/B1: 3.31489	Sterimol/B2: 3.40657	Sterimol/B3: 3.75692
Sterimol/B4: 4.82828	Sterimol/L: 13.4993

Surface and Volume Properties
Accessible surface: 452.92	Positive charged surface: 243.57	Negative charged surface: 209.35	Volume: 213.875
Hydrophobic surface: 222.911	Hydrophilic surface: 230.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02104038
KEYORGANICS-ZINC01397382