MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03425856

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1ccc([N+](=O)[O-])cc1C)CC

InChI:

InChI=1/C15H15N3O3/c1-3-11-4-7-15(19)14(9-11)17-16-13-6-5-12(18(20)21)8-10(13)2/h4-9,19H,3H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4557 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -4.85557	SlogP: 4.58659	Reactive groups: 0

Topological Properties
Globularity: 0.0217936	Sterimol/B1: 2.05286	Sterimol/B2: 2.60973	Sterimol/B3: 3.41964
Sterimol/B4: 7.28201	Sterimol/L: 15.405

Surface and Volume Properties
Accessible surface: 530.929	Positive charged surface: 281.276	Negative charged surface: 249.653	Volume: 269
Hydrophobic surface: 378.429	Hydrophilic surface: 152.5

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.