MMsINC Database Search


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MMsINC code: MMs01066736

Type: Neutral
Formula: C₁₁H₉F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)c1[nH]nc(c1)C

InChI:

InChI=1/C11H9F2N3O/c1-6-4-10(16-15-6)11(17)14-9-3-2-7(12)5-8(9)13/h2-5H,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2585 kcal/mol

Physical Properties
Molecular Weight: 237.209 g/mol	logS: -2.84718	SlogP: 2.24862	Reactive groups: 0

Topological Properties
Globularity: 0.0158392	Sterimol/B1: 2.50826	Sterimol/B2: 2.68489	Sterimol/B3: 3.57199
Sterimol/B4: 4.29353	Sterimol/L: 14.9562

Surface and Volume Properties
Accessible surface: 426.104	Positive charged surface: 218.499	Negative charged surface: 207.606	Volume: 201.25
Hydrophobic surface: 328.18	Hydrophilic surface: 97.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.