MMsINC Database Search


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MMsINC code: MMs02323484

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(NNC(=O)C)cc1

InChI:

InChI=1/C9H10N2O3/c1-6(12)10-11-8-4-2-7(3-5-8)9(13)14/h2-5,11H,1H3,(H,10,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0896 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.52147	SlogP: -0.4869	Reactive groups: 0

Topological Properties
Globularity: 0.0142437	Sterimol/B1: 2.43243	Sterimol/B2: 2.6	Sterimol/B3: 3.10776
Sterimol/B4: 4.67865	Sterimol/L: 13.7064

Surface and Volume Properties
Accessible surface: 395.761	Positive charged surface: 198.079	Negative charged surface: 197.683	Volume: 176
Hydrophobic surface: 225.64	Hydrophilic surface: 170.121

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:

MMs02323483
NCID-ZINC01691393