MMsINC Database Search


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MMsINC code: MMs02227994

Type: Neutral
Formula: C₁₈H₁₃N₂O₂+

SMILES:

O1c2c(OC1)cc1c(c2)c(N)c2[n+](c1)ccc1c2cccc1

InChI:

InChI=1/C18H13N2O2/c19-17-14-8-16-15(21-10-22-16)7-12(14)9-20-6-5-11-3-1-2-4-13(11)18(17)20/h1-9H,10,19H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.155 kcal/mol

Physical Properties
Molecular Weight: 289.314 g/mol	logS: -4.8618	SlogP: 3.0426	Reactive groups: 0

Topological Properties
Globularity: 0.00936384	Sterimol/B1: 2.51525	Sterimol/B2: 2.72971	Sterimol/B3: 3.47589
Sterimol/B4: 5.83767	Sterimol/L: 15.989

Surface and Volume Properties
Accessible surface: 485.183	Positive charged surface: 311.97	Negative charged surface: 152.274	Volume: 269.125
Hydrophobic surface: 355.674	Hydrophilic surface: 129.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.