MMsINC Database Search


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MMsINC code: MMs02101293

Type: Neutral
Formula: C₁₈H₁₃ClF₃N₃O₃

SMILES:

Clc1cc(cnc1N1C=CC(=O)N(CCOc2ccccc2)C1=O)C(F)(F)F

InChI:

InChI=1/C18H13ClF3N3O3/c19-14-10-12(18(20,21)22)11-23-16(14)25-7-6-15(26)24(17(25)27)8-9-28-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2372 kcal/mol

Physical Properties
Molecular Weight: 411.767 g/mol	logS: -4.71361	SlogP: 4.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0853533	Sterimol/B1: 2.82773	Sterimol/B2: 3.3802	Sterimol/B3: 4.34874
Sterimol/B4: 8.72744	Sterimol/L: 15.9415

Surface and Volume Properties
Accessible surface: 590.623	Positive charged surface: 274.014	Negative charged surface: 316.608	Volume: 332.875
Hydrophobic surface: 417.493	Hydrophilic surface: 173.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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.