MMsINC Database Search


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MMsINC code: MMs01041368

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C1N=C(NC(=O)C1)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H16FN3O3/c1-25-14-7-3-5-12(9-14)17(24)22-18-20-15(10-16(23)21-18)11-4-2-6-13(19)8-11/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1776 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.38564	SlogP: 2.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0324625	Sterimol/B1: 3.07204	Sterimol/B2: 3.52689	Sterimol/B3: 3.64509
Sterimol/B4: 7.9342	Sterimol/L: 16.0694

Surface and Volume Properties
Accessible surface: 579.844	Positive charged surface: 350.017	Negative charged surface: 229.828	Volume: 306.875
Hydrophobic surface: 444.676	Hydrophilic surface: 135.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.