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MMsINC code: MMs01828713

Type: Tautomer
Formula: C₁₇H₁₇ClN₄O₃

SMILES:

Clc1ccc(nc1)NC(=O)\C=C(/NNC(=O)c1ccccc1OC)\C

InChI:

InChI=1/C17H17ClN4O3/c1-11(9-16(23)20-15-8-7-12(18)10-19-15)21-22-17(24)13-5-3-4-6-14(13)25-2/h3-10,21H,1-2H3,(H,22,24)(H,19,20,23)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.151 kcal/mol

Physical Properties
Molecular Weight: 360.801 g/mol	logS: -3.64125	SlogP: 2.5205	Reactive groups: 0

Topological Properties
Globularity: 0.00506742	Sterimol/B1: 2.13823	Sterimol/B2: 2.31287	Sterimol/B3: 2.72801
Sterimol/B4: 8.35631	Sterimol/L: 20.1559

Surface and Volume Properties
Accessible surface: 622.23	Positive charged surface: 365.272	Negative charged surface: 256.958	Volume: 323.75
Hydrophobic surface: 511.533	Hydrophilic surface: 110.697

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01828712
IBS-ZINC02307567