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MMsINC code: MMs01906974

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1

InChI:

InChI=1/C18H17N3O4/c22-16(23)8-10-20-18(25)15(11-13-5-4-9-19-12-13)21-17(24)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,20,25)(H,21,24)(H,22,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.547 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -2.66247	SlogP: 1.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0371996	Sterimol/B1: 2.80839	Sterimol/B2: 3.05787	Sterimol/B3: 3.502
Sterimol/B4: 9.37858	Sterimol/L: 17.3637

Surface and Volume Properties
Accessible surface: 597.52	Positive charged surface: 364.432	Negative charged surface: 233.087	Volume: 315.875
Hydrophobic surface: 414.233	Hydrophilic surface: 183.287

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01906975
IBS-ZINC04903160