MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00349302

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C)cc1N

InChI:

InChI=1/C9H10N2O3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/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)=30.1741 kcal/mol

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

Topological Properties
Globularity: 0.00798833	Sterimol/B1: 2.37829	Sterimol/B2: 2.37859	Sterimol/B3: 3.89936
Sterimol/B4: 4.32907	Sterimol/L: 12.951

Surface and Volume Properties
Accessible surface: 374.248	Positive charged surface: 203.805	Negative charged surface: 170.443	Volume: 173.625
Hydrophobic surface: 192.526	Hydrophilic surface: 181.722

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:

MMs00349301
ASINEX-ZINC04535643