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MMsINC code: MMs02274072

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(N(C(=O)N)C)cc1

InChI:

InChI=1/C9H10N2O3/c1-11(9(10)14)7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H2,10,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4112 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.65804	SlogP: -0.435	Reactive groups: 0

Topological Properties
Globularity: 0.0203035	Sterimol/B1: 2.16159	Sterimol/B2: 2.22068	Sterimol/B3: 2.68248
Sterimol/B4: 5.33602	Sterimol/L: 12.3555

Surface and Volume Properties
Accessible surface: 372.631	Positive charged surface: 210.846	Negative charged surface: 161.785	Volume: 175.25
Hydrophobic surface: 185.302	Hydrophilic surface: 187.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02274071
NCID-ZINC01628229