MMsINC Database Search


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MMsINC code: MMs03203816

Type: Tautomer
Formula: C₁₅H₁₂NO₂+

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1ccc[n+](c1)C

InChI:

InChI=1/C15H11NO2/c1-16-8-4-5-10(9-16)13-14(17)11-6-2-3-7-12(11)15(13)18/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.222 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -2.38106	SlogP: 2.4929	Reactive groups: 1

Topological Properties
Globularity: 0.0723256	Sterimol/B1: 2.36892	Sterimol/B2: 2.51403	Sterimol/B3: 4.12961
Sterimol/B4: 5.30976	Sterimol/L: 13.9994

Surface and Volume Properties
Accessible surface: 459.052	Positive charged surface: 308.614	Negative charged surface: 150.437	Volume: 230.25
Hydrophobic surface: 328.939	Hydrophilic surface: 130.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03203815
PUBCHEM-ZINC05116015