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MMsINC code: MMs03016950

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1cc(N)c(NC(=O)C)cc1

InChI:

InChI=1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/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)=42.2939 kcal/mol

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

Topological Properties
Globularity: 0.00986095	Sterimol/B1: 2.35086	Sterimol/B2: 2.40163	Sterimol/B3: 3.68893
Sterimol/B4: 4.72469	Sterimol/L: 12.8192

Surface and Volume Properties
Accessible surface: 382.039	Positive charged surface: 202.215	Negative charged surface: 179.824	Volume: 174.875
Hydrophobic surface: 191.323	Hydrophilic surface: 190.716

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:

MMs03016949
PUBCHEM-ZINC03581099