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AURORAFEINCHEMIE-ZINC00522450

MMsINC code: MMs00447294

Type: Ionized
Formula: C₁₉H₁₈N₃O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3561 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -3.74779	SlogP: 1.59467	Reactive groups: 1

Topological Properties
Globularity: 0.163267	Sterimol/B1: 3.19305	Sterimol/B2: 4.48547	Sterimol/B3: 5.25534
Sterimol/B4: 5.72044	Sterimol/L: 14.0109

Surface and Volume Properties
Accessible surface: 551.365	Positive charged surface: 316.27	Negative charged surface: 231.859	Volume: 324
Hydrophobic surface: 372.426	Hydrophilic surface: 178.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs00447293
AURORAFEINCHEMIE-ZINC00522450