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MMsINC code: MMs01888887

Type: Tautomer
Formula: C₁₇H₁₇ClN₄O₃

SMILES:

Clc1ccc(nc1)NC(=O)\C=C(\NNC(=O)c1ccc(OC)cc1)/C

InChI:

InChI=1/C17H17ClN4O3/c1-11(9-16(23)20-15-8-5-13(18)10-19-15)21-22-17(24)12-3-6-14(25-2)7-4-12/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)=111.041 kcal/mol

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

Topological Properties
Globularity: 0.00529349	Sterimol/B1: 2.26104	Sterimol/B2: 2.42771	Sterimol/B3: 2.62982
Sterimol/B4: 8.70452	Sterimol/L: 19.2232

Surface and Volume Properties
Accessible surface: 629.242	Positive charged surface: 362.158	Negative charged surface: 267.084	Volume: 324.625
Hydrophobic surface: 503.644	Hydrophilic surface: 125.598

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:

MMs01888886
IBS-ZINC04690921