MMsINC Database Search


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

MMsINC code: MMs00823100

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CN(CC)CC

InChI:

InChI=1/C12H17N3O3/c1-3-14(4-2)9-12(16)13-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9562 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -2.92951	SlogP: 1.8751	Reactive groups: 0

Topological Properties
Globularity: 0.0889364	Sterimol/B1: 2.31847	Sterimol/B2: 2.37555	Sterimol/B3: 4.73383
Sterimol/B4: 6.04169	Sterimol/L: 15.3437

Surface and Volume Properties
Accessible surface: 487.959	Positive charged surface: 291.002	Negative charged surface: 196.957	Volume: 240.625
Hydrophobic surface: 323.867	Hydrophilic surface: 164.092

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

MMs00823101
CHEMBRIDGE-ZINC04990981