MMsINC Database Search


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MMsINC code: MMs00791318

Type: Neutral
Formula: C₂₃H₁₅ClFN₃O

SMILES:

Clc1cccc(F)c1COc1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H15ClFN3O/c24-18-7-5-8-19(25)17(18)14-29-22-11-4-1-6-15(22)12-16(13-26)23-27-20-9-2-3-10-21(20)28-23/h1-12H,14H2,(H,27,28)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7157 kcal/mol

Physical Properties
Molecular Weight: 403.844 g/mol	logS: -7.11819	SlogP: 6.26498	Reactive groups: 0

Topological Properties
Globularity: 0.0648681	Sterimol/B1: 2.54416	Sterimol/B2: 4.14702	Sterimol/B3: 4.45345
Sterimol/B4: 11.262	Sterimol/L: 15.1943

Surface and Volume Properties
Accessible surface: 667.862	Positive charged surface: 320.142	Negative charged surface: 347.721	Volume: 366.875
Hydrophobic surface: 574.048	Hydrophilic surface: 93.814

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.