MMsINC Database Search


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MMsINC code: MMs00104057

Type: Neutral
Formula: C₁₃H₁₂F₃N₅O

SMILES:

FC(F)(F)C=1N=C(NC(=O)C=1)NC(Nc1ccccc1C)=N

InChI:

InChI=1/C13H12F3N5O/c1-7-4-2-3-5-8(7)18-11(17)21-12-19-9(13(14,15)16)6-10(22)20-12/h2-6H,1H3,(H4,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1019 kcal/mol

Physical Properties
Molecular Weight: 311.267 g/mol	logS: -4.30323	SlogP: 2.28319	Reactive groups: 0

Topological Properties
Globularity: 0.109126	Sterimol/B1: 2.3587	Sterimol/B2: 4.28901	Sterimol/B3: 4.29604
Sterimol/B4: 5.78324	Sterimol/L: 14.5478

Surface and Volume Properties
Accessible surface: 503.892	Positive charged surface: 255.092	Negative charged surface: 248.799	Volume: 253.5
Hydrophobic surface: 248.582	Hydrophilic surface: 255.31

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.