MMsINC Database Search


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MMsINC code: MMs02605756

Type: Neutral
Formula: C₂₃H₁₅Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1COc1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H15Cl2N3O/c24-19-7-4-8-20(25)18(19)14-29-17-6-3-5-15(12-17)11-16(13-26)23-27-21-9-1-2-10-22(21)28-23/h1-12H,14H2,(H,27,28)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.28 kcal/mol

Physical Properties
Molecular Weight: 420.299 g/mol	logS: -7.5575	SlogP: 6.77928	Reactive groups: 0

Topological Properties
Globularity: 0.0642889	Sterimol/B1: 2.89303	Sterimol/B2: 3.62858	Sterimol/B3: 4.51511
Sterimol/B4: 9.22602	Sterimol/L: 17.971

Surface and Volume Properties
Accessible surface: 668.123	Positive charged surface: 309.191	Negative charged surface: 358.932	Volume: 374.75
Hydrophobic surface: 562.49	Hydrophilic surface: 105.633

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.