MMsINC Database Search


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MMsINC code: MMs00866720

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccccc2C)c1NC(=O)c1cccnc1

InChI:

InChI=1/C20H15Cl2N3O2/c1-12-5-2-3-7-17(12)24-20(27)15-9-14(21)10-16(22)18(15)25-19(26)13-6-4-8-23-11-13/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)=136.879 kcal/mol

Physical Properties
Molecular Weight: 400.265 g/mol	logS: -5.69577	SlogP: 5.20142	Reactive groups: 0

Topological Properties
Globularity: 0.034738	Sterimol/B1: 2.34265	Sterimol/B2: 3.67613	Sterimol/B3: 5.94378
Sterimol/B4: 7.39401	Sterimol/L: 15.6801

Surface and Volume Properties
Accessible surface: 626.663	Positive charged surface: 321.283	Negative charged surface: 305.381	Volume: 347.125
Hydrophobic surface: 571.148	Hydrophilic surface: 55.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.