MMsINC Database Search


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MMsINC code: MMs01049836

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccccc1C(=O)NC=1NC(=O)CC(N=1)c1ccc(OC)cc1

InChI:

InChI=1/C18H16FN3O3/c1-25-12-8-6-11(7-9-12)15-10-16(23)21-18(20-15)22-17(24)13-4-2-3-5-14(13)19/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1245 kcal/mol

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

Topological Properties
Globularity: 0.0472969	Sterimol/B1: 2.18919	Sterimol/B2: 2.49098	Sterimol/B3: 4.14948
Sterimol/B4: 9.84599	Sterimol/L: 15.8629

Surface and Volume Properties
Accessible surface: 586.293	Positive charged surface: 359.482	Negative charged surface: 226.81	Volume: 305
Hydrophobic surface: 452.123	Hydrophilic surface: 134.17

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.