MMsINC Database Search


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MMsINC code: MMs00024939

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1cc(NC(=O)C)ccc1N

InChI:

InChI=1/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/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)=31.1916 kcal/mol

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

Topological Properties
Globularity: 0.00831387	Sterimol/B1: 2.37603	Sterimol/B2: 2.38075	Sterimol/B3: 4.29178
Sterimol/B4: 4.77998	Sterimol/L: 12.0325

Surface and Volume Properties
Accessible surface: 382.073	Positive charged surface: 205.44	Negative charged surface: 176.633	Volume: 175.625
Hydrophobic surface: 196.803	Hydrophilic surface: 185.27

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:

MMs00024938
ALFAAESAR-ZINC04640612