MMsINC Database Search


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MMsINC code: MMs01227691

Type: Neutral
Formula: C₁₆H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C16H15FN2O3/c1-21-14-8-5-12(15(9-14)22-2)10-18-19-16(20)11-3-6-13(17)7-4-11/h3-10H,1-2H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.543 kcal/mol

Physical Properties
Molecular Weight: 302.305 g/mol	logS: -3.93389	SlogP: 2.6068	Reactive groups: 0

Topological Properties
Globularity: 0.00410934	Sterimol/B1: 2.375	Sterimol/B2: 2.3752	Sterimol/B3: 3.46669
Sterimol/B4: 5.89353	Sterimol/L: 18.9979

Surface and Volume Properties
Accessible surface: 554.876	Positive charged surface: 367.485	Negative charged surface: 187.392	Volume: 282.75
Hydrophobic surface: 476.079	Hydrophilic surface: 78.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.