MMsINC Database Search


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MMsINC code: MMs01750767

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)\C=N\NC(=O)c1[nH]c2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C18H16FN3O3/c1-24-16-8-12-7-15(21-14(12)9-17(16)25-2)18(23)22-20-10-11-3-5-13(19)6-4-11/h3-10,21H,1-2H3,(H,22,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.055 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.37671	SlogP: 3.0881	Reactive groups: 0

Topological Properties
Globularity: 0.00282938	Sterimol/B1: 1.97872	Sterimol/B2: 2.37352	Sterimol/B3: 2.37999
Sterimol/B4: 7.5766	Sterimol/L: 20.2313

Surface and Volume Properties
Accessible surface: 618.247	Positive charged surface: 391.163	Negative charged surface: 220.544	Volume: 310
Hydrophobic surface: 493.258	Hydrophilic surface: 124.989

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.