MMsINC Database Search


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MMsINC code: MMs00287813

Type: Neutral
Formula: C₉H₁₁F₂NO

SMILES:

FC(F)Oc1ccccc1C(N)C

InChI:

InChI=1/C9H11F2NO/c1-6(12)7-4-2-3-5-8(7)13-9(10)11/h2-6,9H,12H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8884 kcal/mol

Physical Properties
Molecular Weight: 187.189 g/mol	logS: -1.51126	SlogP: 2.8231	Reactive groups: 0

Topological Properties
Globularity: 0.149716	Sterimol/B1: 2.16819	Sterimol/B2: 3.33974	Sterimol/B3: 4.0798
Sterimol/B4: 6.27355	Sterimol/L: 9.47659

Surface and Volume Properties
Accessible surface: 370.037	Positive charged surface: 221.465	Negative charged surface: 148.571	Volume: 169.375
Hydrophobic surface: 215.636	Hydrophilic surface: 154.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00287814
ASINEX-ZINC03184550