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MMsINC code: MMs01559439

Type: Neutral
Formula: C₁₉H₁₆N₆O₃

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc2c(n1C)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H16N6O3/c1-12-11-17(21-18(26)13-7-9-14(10-8-13)25(27)28)24(22-12)19-20-15-5-3-4-6-16(15)23(19)2/h3-11H,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.596 kcal/mol

Physical Properties
Molecular Weight: 376.376 g/mol	logS: -5.83911	SlogP: 3.58712	Reactive groups: 0

Topological Properties
Globularity: 0.00505678	Sterimol/B1: 2.09788	Sterimol/B2: 2.10606	Sterimol/B3: 2.51208
Sterimol/B4: 11.9527	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 616.467	Positive charged surface: 320.751	Negative charged surface: 295.716	Volume: 338.625
Hydrophobic surface: 484.985	Hydrophilic surface: 131.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01559440
ENAMINE-ZINC04864808