MMsINC Database Search


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MMsINC code: MMs00892426

Type: Neutral
Formula: C₂₁H₁₄F₃N₃O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H14F3N3O/c22-15-4-1-13(2-5-15)11-25-21(28)14-3-7-20-18(9-14)26-12-27(20)19-8-6-16(23)10-17(19)24/h1-10,12H,11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1897 kcal/mol

Physical Properties
Molecular Weight: 381.357 g/mol	logS: -6.32142	SlogP: 4.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0519622	Sterimol/B1: 2.51528	Sterimol/B2: 4.5935	Sterimol/B3: 4.89604
Sterimol/B4: 5.58869	Sterimol/L: 17.1546

Surface and Volume Properties
Accessible surface: 618.758	Positive charged surface: 312.588	Negative charged surface: 306.17	Volume: 331.125
Hydrophobic surface: 544.328	Hydrophilic surface: 74.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.