MMsINC Database Search


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MMsINC code: MMs02749382

Type: Neutral
Formula: C₁₉H₁₄N₃O₂+

SMILES:

O=[N+]([O-])c1cc(-n2c3[n+](cc2-c2ccccc2)cccc3)ccc1

InChI:

InChI=1/C19H14N3O2/c23-22(24)17-10-6-9-16(13-17)21-18(15-7-2-1-3-8-15)14-20-12-5-4-11-19(20)21/h1-14H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.668 kcal/mol

Physical Properties
Molecular Weight: 316.34 g/mol	logS: -6.48618	SlogP: 3.7912	Reactive groups: 0

Topological Properties
Globularity: 0.108384	Sterimol/B1: 3.54428	Sterimol/B2: 3.96874	Sterimol/B3: 4.22497
Sterimol/B4: 9.42605	Sterimol/L: 13.6997

Surface and Volume Properties
Accessible surface: 535.393	Positive charged surface: 287.91	Negative charged surface: 247.484	Volume: 296.5
Hydrophobic surface: 406.041	Hydrophilic surface: 129.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.