MMsINC Database Search


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MMsINC code: MMs02365402

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccccc1NCC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)5-11-7-4-2-1-3-6(7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4524 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.68975	SlogP: -1.0527	Reactive groups: 0

Topological Properties
Globularity: 0.0347923	Sterimol/B1: 2.14887	Sterimol/B2: 2.84283	Sterimol/B3: 3.70326
Sterimol/B4: 5.3761	Sterimol/L: 11.7422

Surface and Volume Properties
Accessible surface: 368.906	Positive charged surface: 199.692	Negative charged surface: 169.215	Volume: 171.875
Hydrophobic surface: 188.672	Hydrophilic surface: 180.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02365401
NCID-ZINC01757425