MMsINC Database Search


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MMsINC code: MMs01225074

Type: Neutral
Formula: C₁₆H₁₅FN₂O₃

SMILES:

Fc1ccccc1C(=O)N\N=C\c1ccc(OCC)cc1O

InChI:

InChI=1/C16H15FN2O3/c1-2-22-12-8-7-11(15(20)9-12)10-18-19-16(21)13-5-3-4-6-14(13)17/h3-10,20H,2H2,1H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.343 kcal/mol

Physical Properties
Molecular Weight: 302.305 g/mol	logS: -3.84877	SlogP: 2.6939	Reactive groups: 0

Topological Properties
Globularity: 0.00398943	Sterimol/B1: 2.39406	Sterimol/B2: 2.41322	Sterimol/B3: 3.83599
Sterimol/B4: 4.18737	Sterimol/L: 19.8505

Surface and Volume Properties
Accessible surface: 556.569	Positive charged surface: 339.866	Negative charged surface: 216.703	Volume: 278.625
Hydrophobic surface: 424.831	Hydrophilic surface: 131.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.