MMsINC Database Search


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MMsINC code: MMs02103696

Type: Neutral
Formula: C₁₉H₁₁ClF₃N₃O₂

SMILES:

Clc1cc(cnc1-c1cc(C#N)c(Oc2ccc(OC)cc2)nc1)C(F)(F)F

InChI:

InChI=1/C19H11ClF3N3O2/c1-27-14-2-4-15(5-3-14)28-18-11(8-24)6-12(9-26-18)17-16(20)7-13(10-25-17)19(21,22)23/h2-7,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.742 kcal/mol

Physical Properties
Molecular Weight: 405.763 g/mol	logS: -5.5499	SlogP: 5.79988	Reactive groups: 0

Topological Properties
Globularity: 0.0423679	Sterimol/B1: 2.25694	Sterimol/B2: 2.51604	Sterimol/B3: 4.55945
Sterimol/B4: 8.84379	Sterimol/L: 18.6171

Surface and Volume Properties
Accessible surface: 623.141	Positive charged surface: 307.976	Negative charged surface: 311.884	Volume: 330.875
Hydrophobic surface: 410.755	Hydrophilic surface: 212.386

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.