MMsINC Database Search


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

MMsINC code: MMs00326413

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(CC)c1ccccc1CNc1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15N3O3/c1-2-20-13-6-4-3-5-11(13)9-15-14-8-7-12(10-16-14)17(18)19/h3-8,10H,2,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4151 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.17018	SlogP: 3.267	Reactive groups: 0

Topological Properties
Globularity: 0.0735643	Sterimol/B1: 2.30063	Sterimol/B2: 3.16043	Sterimol/B3: 4.02842
Sterimol/B4: 8.73546	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 517.712	Positive charged surface: 302.058	Negative charged surface: 215.654	Volume: 255
Hydrophobic surface: 365.969	Hydrophilic surface: 151.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.