MMsINC Database Search


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MMsINC code: MMs01524059

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CCC=2NC(=O)c3c(N=2)cccc3)cc1

InChI:

InChI=1/C18H14F3N3O3/c19-18(20,21)27-12-7-5-11(6-8-12)22-16(25)10-9-15-23-14-4-2-1-3-13(14)17(26)24-15/h1-8H,9-10H2,(H,22,25)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.615 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -5.14105	SlogP: 4.1974	Reactive groups: 0

Topological Properties
Globularity: 0.0122975	Sterimol/B1: 2.84592	Sterimol/B2: 3.23657	Sterimol/B3: 3.48401
Sterimol/B4: 5.70299	Sterimol/L: 20.6107

Surface and Volume Properties
Accessible surface: 603.69	Positive charged surface: 308.849	Negative charged surface: 294.841	Volume: 311.875
Hydrophobic surface: 366.969	Hydrophilic surface: 236.721

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.