MMsINC Database Search


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MMsINC code: MMs01355087

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CNCC

InChI:

InChI=1/C11H13F3N2O/c1-2-15-7-10(17)16-9-6-4-3-5-8(9)11(12,13)14/h3-6,15H,2,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0486 kcal/mol

Physical Properties
Molecular Weight: 246.232 g/mol	logS: -2.73767	SlogP: 2.5649	Reactive groups: 0

Topological Properties
Globularity: 0.0258237	Sterimol/B1: 2.54591	Sterimol/B2: 3.14742	Sterimol/B3: 4.18862
Sterimol/B4: 4.66901	Sterimol/L: 14.4849

Surface and Volume Properties
Accessible surface: 446.454	Positive charged surface: 244.522	Negative charged surface: 201.932	Volume: 214
Hydrophobic surface: 281.588	Hydrophilic surface: 164.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01355088
ENAMINE-ZINC03294485