MMsINC Database Search


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MMsINC code: MMs01557925

Type: Neutral
Formula: C₂₁H₁₁Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc(Oc2ccc(cc2)C#N)c2c(n1)cccc2

InChI:

InChI=1/C21H11Cl2N3O/c22-14-7-10-16(18(23)11-14)20-25-19-4-2-1-3-17(19)21(26-20)27-15-8-5-13(12-24)6-9-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2704 kcal/mol

Physical Properties
Molecular Weight: 392.245 g/mol	logS: -8.73356	SlogP: 6.26758	Reactive groups: 0

Topological Properties
Globularity: 0.0655033	Sterimol/B1: 2.43897	Sterimol/B2: 3.59595	Sterimol/B3: 3.7169
Sterimol/B4: 11.0581	Sterimol/L: 16.099

Surface and Volume Properties
Accessible surface: 615.374	Positive charged surface: 266.181	Negative charged surface: 337.391	Volume: 342.125
Hydrophobic surface: 511.41	Hydrophilic surface: 103.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.