MMsINC Database Search


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MMsINC code: MMs02764448

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc2c(nc(cc2C(=O)Nc2ccccc2)-c2ccncc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.773 kcal/mol

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

Topological Properties
Globularity: 0.0183422	Sterimol/B1: 2.68834	Sterimol/B2: 3.00584	Sterimol/B3: 4.82058
Sterimol/B4: 9.44033	Sterimol/L: 16.1734

Surface and Volume Properties
Accessible surface: 614.615	Positive charged surface: 332.464	Negative charged surface: 271.889	Volume: 344.25
Hydrophobic surface: 552.655	Hydrophilic surface: 61.96

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.