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AURORAFEINCHEMIE-ZINC02137593

MMsINC code: MMs00451336

Type: Ionized
Formula: C₁₉H₁₆N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H17N3O4/c23-17(21-16(19(25)26)10-13-6-2-1-3-7-13)11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,16H,10-11H2,(H,21,23)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.354 g/mol	logS: -4.23997	SlogP: 0.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0857223	Sterimol/B1: 2.56281	Sterimol/B2: 3.59134	Sterimol/B3: 3.86477
Sterimol/B4: 8.8126	Sterimol/L: 15.4879

Surface and Volume Properties
Accessible surface: 594.615	Positive charged surface: 329.153	Negative charged surface: 265.462	Volume: 324.25
Hydrophobic surface: 416.319	Hydrophilic surface: 178.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00451335
AURORAFEINCHEMIE-ZINC02137593