MMsINC Database Search


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

MMsINC code: MMs00755720

Type: Ionized
Formula: C₁₀H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NCCCC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7705 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -2.04208	SlogP: 1.0288	Reactive groups: 0

Topological Properties
Globularity: 0.0191257	Sterimol/B1: 2.37642	Sterimol/B2: 2.38128	Sterimol/B3: 2.55385
Sterimol/B4: 6.73064	Sterimol/L: 14.8231

Surface and Volume Properties
Accessible surface: 447.232	Positive charged surface: 301.435	Negative charged surface: 145.797	Volume: 207.75
Hydrophobic surface: 285.871	Hydrophilic surface: 161.361

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

MMs00755719
CHEMBRIDGE-ZINC03877837