MMsINC Database Search


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MMsINC code: MMs01298106

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)\N=C\1/N(Cc2c/1cccc2)c1ccccc1

InChI:

InChI=1/C21H14Cl2N2O/c22-15-10-11-18(19(23)12-15)21(26)24-20-17-9-5-4-6-14(17)13-25(20)16-7-2-1-3-8-16/h1-12H,13H2/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.053 kcal/mol

Physical Properties
Molecular Weight: 381.262 g/mol	logS: -7.08984	SlogP: 5.867	Reactive groups: 0

Topological Properties
Globularity: 0.080912	Sterimol/B1: 2.78888	Sterimol/B2: 2.95087	Sterimol/B3: 4.34442
Sterimol/B4: 8.38625	Sterimol/L: 15.7477

Surface and Volume Properties
Accessible surface: 570.995	Positive charged surface: 287.264	Negative charged surface: 283.731	Volume: 339.125
Hydrophobic surface: 539.569	Hydrophilic surface: 31.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.