MMsINC Database Search


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MMsINC code: MMs00504484

Type: Ionized
Formula: C₁₈H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18(21)15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6339 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -5.14695	SlogP: 2.7791	Reactive groups: 0

Topological Properties
Globularity: 0.0319475	Sterimol/B1: 2.64871	Sterimol/B2: 2.922	Sterimol/B3: 2.97963
Sterimol/B4: 8.46154	Sterimol/L: 14.3441

Surface and Volume Properties
Accessible surface: 515.958	Positive charged surface: 238.378	Negative charged surface: 268.043	Volume: 269
Hydrophobic surface: 413.565	Hydrophilic surface: 102.393

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:

MMs00504483
CHEMBLOCK-ZINC00404078