MMsINC Database Search


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MMsINC code: MMs02123068

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C10H7F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6667 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -2.90281	SlogP: 2.86908	Reactive groups: 0

Topological Properties
Globularity: 0.031896	Sterimol/B1: 2.3844	Sterimol/B2: 2.57531	Sterimol/B3: 3.02093
Sterimol/B4: 5.12274	Sterimol/L: 13.3971

Surface and Volume Properties
Accessible surface: 409.798	Positive charged surface: 176.723	Negative charged surface: 233.075	Volume: 184
Hydrophobic surface: 179.516	Hydrophilic surface: 230.282

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.