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AURORAFEINCHEMIE-ZINC05421968

MMsINC code: MMs00475165

Type: Ionized
Formula: C₁₈H₁₆N₃O₄-

SMILES:

O=C1Nc2c(N(C1)C(=O)NC(Cc1ccccc1)C(=O)[O-])cccc2

InChI:

InChI=1/C18H17N3O4/c22-16-11-21(15-9-5-4-8-13(15)19-16)18(25)20-14(17(23)24)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,19,22)(H,20,25)(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8213 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.343 g/mol	logS: -3.75879	SlogP: 0.51587	Reactive groups: 0

Topological Properties
Globularity: 0.0954172	Sterimol/B1: 2.55174	Sterimol/B2: 3.30036	Sterimol/B3: 3.79438
Sterimol/B4: 9.0749	Sterimol/L: 12.9417

Surface and Volume Properties
Accessible surface: 545.997	Positive charged surface: 302.964	Negative charged surface: 243.033	Volume: 310.125
Hydrophobic surface: 364.232	Hydrophilic surface: 181.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00475164
AURORAFEINCHEMIE-ZINC05421968