MMsINC Database Search


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MMsINC code: MMs00096732

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1c(n(nc1C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H19N3O2/c1-12-8-9-17(10-13(12)2)21-15(4)19(14(3)20-21)16-6-5-7-18(11-16)22(23)24/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.434 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.33002	SlogP: 4.68118	Reactive groups: 0

Topological Properties
Globularity: 0.0598891	Sterimol/B1: 3.1183	Sterimol/B2: 3.97873	Sterimol/B3: 4.22693
Sterimol/B4: 6.06981	Sterimol/L: 17.156

Surface and Volume Properties
Accessible surface: 578.622	Positive charged surface: 297.491	Negative charged surface: 281.131	Volume: 314.375
Hydrophobic surface: 479.324	Hydrophilic surface: 99.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.