MMsINC Database Search


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MMsINC code: MMs00990173

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O₂

SMILES:

Clc1ccc(NC(=O)c2cc(Cl)c(OC)cc2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3O2/c1-28-19-9-6-12(10-16(19)23)21(27)24-13-7-8-15(22)14(11-13)20-25-17-4-2-3-5-18(17)26-20/h2-11H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.936 kcal/mol

Physical Properties
Molecular Weight: 412.276 g/mol	logS: -7.97919	SlogP: 5.7976	Reactive groups: 0

Topological Properties
Globularity: 0.011475	Sterimol/B1: 2.68635	Sterimol/B2: 3.35362	Sterimol/B3: 3.70446
Sterimol/B4: 8.61465	Sterimol/L: 19.6183

Surface and Volume Properties
Accessible surface: 663.626	Positive charged surface: 342.734	Negative charged surface: 320.892	Volume: 359
Hydrophobic surface: 596.431	Hydrophilic surface: 67.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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.