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MMsINC code: MMs00070615

Type: Tautomer
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C18H15ClN2O3/c1-11(22)15-16(13-4-6-14(19)7-5-13)21(18(24)17(15)23)10-12-3-2-8-20-9-12/h2-9,16,22H,10H2,1H3/b15-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7703 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -3.34611	SlogP: 3.5815	Reactive groups: 1

Topological Properties
Globularity: 0.173765	Sterimol/B1: 2.5349	Sterimol/B2: 4.89464	Sterimol/B3: 5.13431
Sterimol/B4: 6.61341	Sterimol/L: 13.177

Surface and Volume Properties
Accessible surface: 505.517	Positive charged surface: 286.39	Negative charged surface: 219.127	Volume: 306.75
Hydrophobic surface: 377.403	Hydrophilic surface: 128.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00070613
ASINEX-ZINC00078192