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MMsINC code: MMs02995523

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3181 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.73451	SlogP: -0.7586	Reactive groups: 0

Topological Properties
Globularity: 0.272018	Sterimol/B1: 3.01083	Sterimol/B2: 3.40078	Sterimol/B3: 4.19002
Sterimol/B4: 5.56285	Sterimol/L: 10.7893

Surface and Volume Properties
Accessible surface: 383.268	Positive charged surface: 202.469	Negative charged surface: 180.799	Volume: 173.5
Hydrophobic surface: 183.275	Hydrophilic surface: 199.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02995522
PUBCHEM-ZINC03111987