MMsINC Database Search


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MMsINC code: MMs02985829

Type: Neutral
Formula: C₁₃H₈F₃N₃O

SMILES:

FC(F)(F)c1cc(OCc2cccnc2)c(nc1)C#N

InChI:

InChI=1/C13H8F3N3O/c14-13(15,16)10-4-12(11(5-17)19-7-10)20-8-9-2-1-3-18-6-9/h1-4,6-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1743 kcal/mol

Physical Properties
Molecular Weight: 279.221 g/mol	logS: -2.24728	SlogP: 3.52398	Reactive groups: 0

Topological Properties
Globularity: 0.0733411	Sterimol/B1: 2.53743	Sterimol/B2: 3.88599	Sterimol/B3: 4.69903
Sterimol/B4: 6.3338	Sterimol/L: 14.4117

Surface and Volume Properties
Accessible surface: 477.238	Positive charged surface: 246.516	Negative charged surface: 230.722	Volume: 231.375
Hydrophobic surface: 250.815	Hydrophilic surface: 226.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.