MMsINC Database Search


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MMsINC code: MMs03310268

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1cc2c(nccc2C)cc1

InChI:

InChI=1/C11H9NO2/c1-7-4-5-12-10-3-2-8(11(13)14)6-9(7)10/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8207 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.67719	SlogP: 0.90672	Reactive groups: 0

Topological Properties
Globularity: 0.0128273	Sterimol/B1: 2.1516	Sterimol/B2: 2.37937	Sterimol/B3: 2.3807
Sterimol/B4: 6.54324	Sterimol/L: 11.5328

Surface and Volume Properties
Accessible surface: 364.436	Positive charged surface: 189.343	Negative charged surface: 169.783	Volume: 176.25
Hydrophobic surface: 254.134	Hydrophilic surface: 110.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03310267
PUBCHEM-ZINC05571419