MMsINC Database Search


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MMsINC code: MMs01040943

Type: Neutral
Formula: C₁₈H₁₃F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)c1nn(c-2c1COc1c-2cccc1)C

InChI:

InChI=1/C18H13F2N3O2/c1-23-17-11-4-2-3-5-15(11)25-9-12(17)16(22-23)18(24)21-14-7-6-10(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.378 kcal/mol

Physical Properties
Molecular Weight: 341.317 g/mol	logS: -4.99576	SlogP: 4.1356	Reactive groups: 0

Topological Properties
Globularity: 0.0181546	Sterimol/B1: 2.26189	Sterimol/B2: 2.6146	Sterimol/B3: 2.89251
Sterimol/B4: 7.41684	Sterimol/L: 17.6841

Surface and Volume Properties
Accessible surface: 548.118	Positive charged surface: 318.369	Negative charged surface: 229.748	Volume: 293.625
Hydrophobic surface: 463.06	Hydrophilic surface: 85.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.