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MMsINC code: MMs02795945

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)COc1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1

InChI:

InChI=1/C22H16ClN3O3/c23-15-6-4-14(5-7-15)12-29-17-10-8-16(9-11-17)26-21-20-18(22(27)28)2-1-3-19(20)24-13-25-21/h1-11,13H,12H2,(H,27,28)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.965 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -6.58797	SlogP: 5.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0279129	Sterimol/B1: 3.19083	Sterimol/B2: 3.62385	Sterimol/B3: 4.59356
Sterimol/B4: 5.40425	Sterimol/L: 21.6083

Surface and Volume Properties
Accessible surface: 664.194	Positive charged surface: 334.325	Negative charged surface: 323.622	Volume: 360.25
Hydrophobic surface: 514.032	Hydrophilic surface: 150.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02795946
PUBCHEM-ZINC01293038