MMsINC Database Search


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MMsINC code: MMs00905203

Type: Ionized
Formula: C₁₁H₉N₂O₃-

SMILES:

O=C(C)c1nc2c(n1CC(=O)[O-])cccc2

InChI:

InChI=1/C11H10N2O3/c1-7(14)11-12-8-4-2-3-5-9(8)13(11)6-10(15)16/h2-5H,6H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2806 kcal/mol

Physical Properties
Molecular Weight: 217.204 g/mol	logS: -2.09897	SlogP: 0.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0672672	Sterimol/B1: 2.82529	Sterimol/B2: 3.03685	Sterimol/B3: 3.34821
Sterimol/B4: 7.01428	Sterimol/L: 11.7594

Surface and Volume Properties
Accessible surface: 401.356	Positive charged surface: 197.654	Negative charged surface: 203.703	Volume: 197.125
Hydrophobic surface: 271.766	Hydrophilic surface: 129.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00905202
CHEMDIV-ZINC03030451