MMsINC Database Search


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

MMsINC code: MMs02178592

Type: Ionized
Formula: C₁₀H₁₇N₃O₂+2

SMILES:

O=[N+]([O-])c1cc(ccc1CC[NH3+])CC[NH3+]

InChI:

InChI=1/C10H15N3O2/c11-5-3-8-1-2-9(4-6-12)10(7-8)13(14)15/h1-2,7H,3-6,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1951 kcal/mol

Physical Properties
Molecular Weight: 211.265 g/mol	logS: -1.57911	SlogP: -0.83646	Reactive groups: 0

Topological Properties
Globularity: 0.0665636	Sterimol/B1: 2.1308	Sterimol/B2: 2.46228	Sterimol/B3: 3.70011
Sterimol/B4: 6.42708	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 443.971	Positive charged surface: 324.957	Negative charged surface: 119.014	Volume: 212.375
Hydrophobic surface: 216.336	Hydrophilic surface: 227.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs02178591
MDPI-ZINC03845287