MMsINC Database Search


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MMsINC code: MMs00045269

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3044 kcal/mol

Physical Properties
Molecular Weight: 198.201 g/mol	logS: -2.78297	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0482055	Sterimol/B1: 2.64808	Sterimol/B2: 2.77265	Sterimol/B3: 3.80451
Sterimol/B4: 4.31574	Sterimol/L: 13.1658

Surface and Volume Properties
Accessible surface: 395.114	Positive charged surface: 205.384	Negative charged surface: 184.256	Volume: 190
Hydrophobic surface: 286.847	Hydrophilic surface: 108.267

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:

MMs00045268
APOLLO-ZINC00159004