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MMsINC code: MMs02335357

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1cc(NC(=O)C)cc(N)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.919 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.54506	SlogP: -0.4093	Reactive groups: 0

Topological Properties
Globularity: 0.00941509	Sterimol/B1: 2.37458	Sterimol/B2: 2.38306	Sterimol/B3: 4.95837
Sterimol/B4: 5.00841	Sterimol/L: 12.3061

Surface and Volume Properties
Accessible surface: 385.303	Positive charged surface: 208.056	Negative charged surface: 177.247	Volume: 176.625
Hydrophobic surface: 179.637	Hydrophilic surface: 205.666

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:

MMs02335356
NCID-ZINC01707015