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MMsINC code: MMs01827730

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₄

SMILES:

Clc1ccc(nc1)NC(=O)\C=C(\NNC(=O)c1cc(OC)c(OC)cc1)/C

InChI:

InChI=1/C18H19ClN4O4/c1-11(8-17(24)21-16-7-5-13(19)10-20-16)22-23-18(25)12-4-6-14(26-2)15(9-12)27-3/h4-10,22H,1-3H3,(H,23,25)(H,20,21,24)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.838 kcal/mol

Physical Properties
Molecular Weight: 390.827 g/mol	logS: -3.69163	SlogP: 2.5291	Reactive groups: 0

Topological Properties
Globularity: 0.0111602	Sterimol/B1: 2.19324	Sterimol/B2: 2.43123	Sterimol/B3: 3.36516
Sterimol/B4: 9.71649	Sterimol/L: 20.1994

Surface and Volume Properties
Accessible surface: 670.317	Positive charged surface: 421.417	Negative charged surface: 248.9	Volume: 349.625
Hydrophobic surface: 538.482	Hydrophilic surface: 131.835

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01827731
IBS-ZINC02302316