MMsINC Database Search


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MMsINC code: MMs00366742

Type: Neutral
Formula: C₂₃H₁₅ClFN₃O

SMILES:

Clc1cccc(F)c1COc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H15ClFN3O/c24-19-4-3-5-20(25)18(19)14-29-17-10-8-15(9-11-17)12-16(13-26)23-27-21-6-1-2-7-22(21)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)=90.8648 kcal/mol

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

Topological Properties
Globularity: 0.0204304	Sterimol/B1: 3.29779	Sterimol/B2: 4.37863	Sterimol/B3: 4.39756
Sterimol/B4: 4.59383	Sterimol/L: 22.3142

Surface and Volume Properties
Accessible surface: 676.251	Positive charged surface: 322.324	Negative charged surface: 353.927	Volume: 365.875
Hydrophobic surface: 576.442	Hydrophilic surface: 99.809

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.