MMsINC Database Search


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MMsINC code: MMs02223374

Type: Neutral
Formula: C₁₅H₁₂NO₂+

SMILES:

O1c2c(OC1)cc1c(c3c([n+](c1)C)cccc3)c2

InChI:

InChI=1/C15H12NO2/c1-16-8-10-6-14-15(18-9-17-14)7-12(10)11-4-2-3-5-13(11)16/h2-8H,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2243 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.67602	SlogP: 2.9054	Reactive groups: 0

Topological Properties
Globularity: 0.0130508	Sterimol/B1: 2.3964	Sterimol/B2: 2.50201	Sterimol/B3: 2.70321
Sterimol/B4: 7.52405	Sterimol/L: 13.4836

Surface and Volume Properties
Accessible surface: 434.796	Positive charged surface: 286.632	Negative charged surface: 131.67	Volume: 225
Hydrophobic surface: 334.74	Hydrophilic surface: 100.056

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: no related molecules available.