MMsINC Database Search


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MMsINC code: MMs00149895

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1-c1nc(NC(=O)C)c2c(n1)-c1c(OC2=O)cccc1

InChI:

InChI=1/C19H11Cl2N3O3/c1-9(25)22-18-15-16(12-4-2-3-5-14(12)27-19(15)26)23-17(24-18)11-7-6-10(20)8-13(11)21/h2-8H,1H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0209 kcal/mol

Physical Properties
Molecular Weight: 400.221 g/mol	logS: -8.23817	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.00700843	Sterimol/B1: 1.97245	Sterimol/B2: 2.38058	Sterimol/B3: 2.41102
Sterimol/B4: 11.4771	Sterimol/L: 15.3744

Surface and Volume Properties
Accessible surface: 580.63	Positive charged surface: 256.985	Negative charged surface: 312.702	Volume: 328.625
Hydrophobic surface: 461.435	Hydrophilic surface: 119.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.