MMsINC Database Search


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MMsINC code: MMs03538996

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])Cc1ccc(NC(=O)N)cc1

InChI:

InChI=1/C9H10N2O3/c10-9(14)11-7-3-1-6(2-4-7)5-8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.38246 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.8255	SlogP: -0.53043	Reactive groups: 0

Topological Properties
Globularity: 0.0290696	Sterimol/B1: 2.49266	Sterimol/B2: 2.72194	Sterimol/B3: 3.61324
Sterimol/B4: 5.05089	Sterimol/L: 13.0534

Surface and Volume Properties
Accessible surface: 386.81	Positive charged surface: 207.886	Negative charged surface: 178.924	Volume: 174.625
Hydrophobic surface: 169.326	Hydrophilic surface: 217.484

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

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Parent related molecule:

MMs03538995
PUBCHEM-ZINC06092832