MMsINC Database Search


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MMsINC code: MMs03318063

Type: Neutral
Formula: C₇H₆F₃N₃

SMILES:

FC(F)(F)/C(=N/c1ncccc1)/N

InChI:

InChI=1/C7H6F3N3/c8-7(9,10)6(11)13-5-3-1-2-4-12-5/h1-4H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8943 kcal/mol

Physical Properties
Molecular Weight: 189.14 g/mol	logS: -1.92384	SlogP: 2.0525	Reactive groups: 0

Topological Properties
Globularity: 0.110656	Sterimol/B1: 2.44939	Sterimol/B2: 3.20671	Sterimol/B3: 3.33671
Sterimol/B4: 4.79752	Sterimol/L: 11.0454

Surface and Volume Properties
Accessible surface: 348.718	Positive charged surface: 161.174	Negative charged surface: 187.544	Volume: 148.125
Hydrophobic surface: 162.074	Hydrophilic surface: 186.644

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.