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MMsINC code: MMs03203815

Type: Neutral
Formula: C₁₅H₁₂NO₂+

SMILES:

O=C1c2c(cccc2)C(=O)C1c1ccc[n+](c1)C

InChI:

InChI=1/C15H12NO2/c1-16-8-4-5-10(9-16)13-14(17)11-6-2-3-7-12(11)15(13)18/h2-9,13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0455 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -2.45895	SlogP: 2.0331	Reactive groups: 0

Topological Properties
Globularity: 0.11248	Sterimol/B1: 3.09442	Sterimol/B2: 4.04745	Sterimol/B3: 4.15728
Sterimol/B4: 5.06042	Sterimol/L: 13.9039

Surface and Volume Properties
Accessible surface: 451.853	Positive charged surface: 286.924	Negative charged surface: 164.928	Volume: 231.875
Hydrophobic surface: 322.479	Hydrophilic surface: 129.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs03203816
PUBCHEM-ZINC05116015