MMsINC Database Search


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MMsINC code: MMs00430495

Type: Neutral
Formula: C₁₁H₁₂F₂N₂O

SMILES:

Fc1cc(F)ccc1NC(=O)C1NCCC1

InChI:

InChI=1/C11H12F2N2O/c12-7-3-4-9(8(13)6-7)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.084 kcal/mol

Physical Properties
Molecular Weight: 226.226 g/mol	logS: -2.49625	SlogP: 1.6553	Reactive groups: 0

Topological Properties
Globularity: 0.0442372	Sterimol/B1: 2.50565	Sterimol/B2: 2.98489	Sterimol/B3: 3.2292
Sterimol/B4: 5.3963	Sterimol/L: 13.5176

Surface and Volume Properties
Accessible surface: 422.826	Positive charged surface: 261.272	Negative charged surface: 161.554	Volume: 198.75
Hydrophobic surface: 360.66	Hydrophilic surface: 62.166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00430496
ASINEX-ZINC05001350