MMsINC Database Search


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MMsINC code: MMs02947058

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc2c(nc(cc2C(=O)Nc2ccccc2)-c2cccnc2)c1C

InChI:

InChI=1/C22H16ClN3O/c1-14-19(23)10-9-17-18(22(27)25-16-7-3-2-4-8-16)12-20(26-21(14)17)15-6-5-11-24-13-15/h2-13H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.952 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -5.97521	SlogP: 5.51092	Reactive groups: 0

Topological Properties
Globularity: 0.0178928	Sterimol/B1: 2.67682	Sterimol/B2: 3.01361	Sterimol/B3: 4.77735
Sterimol/B4: 9.58985	Sterimol/L: 16.2875

Surface and Volume Properties
Accessible surface: 613.528	Positive charged surface: 327.084	Negative charged surface: 276.181	Volume: 346.125
Hydrophobic surface: 551.803	Hydrophilic surface: 61.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.