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MMsINC code: MMs00833337

Type: Ionized
Formula: C₁₂H₁₀N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C12H11N3O4/c16-10(13-5-11(17)18)6-15-7-14-9-4-2-1-3-8(9)12(15)19/h1-4,7H,5-6H2,(H,13,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6313 kcal/mol

Physical Properties
Molecular Weight: 260.229 g/mol	logS: -2.4106	SlogP: -1.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0562505	Sterimol/B1: 2.43392	Sterimol/B2: 2.99882	Sterimol/B3: 3.39263
Sterimol/B4: 5.9554	Sterimol/L: 15.7255

Surface and Volume Properties
Accessible surface: 466.491	Positive charged surface: 259.958	Negative charged surface: 206.533	Volume: 228
Hydrophobic surface: 255.231	Hydrophilic surface: 211.26

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

MMs00833336
CHEMDIV-ZINC00109907