MMsINC Database Search


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MMsINC code: MMs01352572

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CC#N

InChI:

InChI=1/C10H7F3N2O/c11-10(12,13)7-3-1-2-4-8(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)=50.4094 kcal/mol

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

Topological Properties
Globularity: 0.0380427	Sterimol/B1: 2.63284	Sterimol/B2: 2.73133	Sterimol/B3: 3.34397
Sterimol/B4: 5.53332	Sterimol/L: 12.4547

Surface and Volume Properties
Accessible surface: 397.651	Positive charged surface: 169.208	Negative charged surface: 228.443	Volume: 186.125
Hydrophobic surface: 192.218	Hydrophilic surface: 205.433

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.