MMsINC Database Search


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MMsINC code: MMs01125573

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ccccc2)-c2occc2)ccc1Cl

InChI:

InChI=1/C21H15Cl2N3O2/c22-16-9-8-15(11-17(16)23)26-19(12-18(25-26)20-7-4-10-28-20)21(27)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7779 kcal/mol

Physical Properties
Molecular Weight: 412.276 g/mol	logS: -7.03695	SlogP: 5.6355	Reactive groups: 0

Topological Properties
Globularity: 0.063154	Sterimol/B1: 3.65241	Sterimol/B2: 3.87542	Sterimol/B3: 7.23956
Sterimol/B4: 8.5762	Sterimol/L: 15.4424

Surface and Volume Properties
Accessible surface: 673.322	Positive charged surface: 293.861	Negative charged surface: 379.461	Volume: 364.75
Hydrophobic surface: 610.765	Hydrophilic surface: 62.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.