MMsINC Database Search


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

MMsINC code: MMs00820281

Type: Ionized
Formula: C₁₃H₁₈N₃O₃+

SMILES:

O=C(N)C1CCC[NH+](C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-2-1-7-15(9-11)8-10-3-5-12(6-4-10)16(18)19/h3-6,11H,1-2,7-9H2,(H2,14,17)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5088 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.60959	SlogP: 0.1414	Reactive groups: 0

Topological Properties
Globularity: 0.102759	Sterimol/B1: 2.28577	Sterimol/B2: 3.34184	Sterimol/B3: 4.00429
Sterimol/B4: 5.61614	Sterimol/L: 15.9086

Surface and Volume Properties
Accessible surface: 485.528	Positive charged surface: 300.502	Negative charged surface: 185.026	Volume: 249.875
Hydrophobic surface: 287.834	Hydrophilic surface: 197.694

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

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:

Parent related molecule:

MMs00820280
CHEMBRIDGE-ZINC04987210