MMsINC Database Search


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MMsINC code: MMs01207833

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)-c2oc3c(n2)cc(Cl)cc3)ccc1

InChI:

InChI=1/C20H13Cl2N3O2/c21-13-4-2-6-16(10-13)24-20(26)23-15-5-1-3-12(9-15)19-25-17-11-14(22)7-8-18(17)27-19/h1-11H,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6435 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -8.0363	SlogP: 6.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0340694	Sterimol/B1: 2.48191	Sterimol/B2: 3.60084	Sterimol/B3: 4.15869
Sterimol/B4: 9.67597	Sterimol/L: 18.0921

Surface and Volume Properties
Accessible surface: 647.201	Positive charged surface: 295.909	Negative charged surface: 351.291	Volume: 342.625
Hydrophobic surface: 550.57	Hydrophilic surface: 96.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.