MMsINC Database Search


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

MMsINC code: MMs00291315

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1N1CC([NH2+]CC1)C

InChI:

InChI=1/C11H15N3O2/c1-9-8-13(7-6-12-9)10-4-2-3-5-11(10)14(15)16/h2-5,9,12H,6-8H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8949 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.32112	SlogP: 0.3667	Reactive groups: 0

Topological Properties
Globularity: 0.147245	Sterimol/B1: 2.50537	Sterimol/B2: 2.77783	Sterimol/B3: 4.68164
Sterimol/B4: 6.25933	Sterimol/L: 12.3139

Surface and Volume Properties
Accessible surface: 424.929	Positive charged surface: 278.601	Negative charged surface: 146.328	Volume: 217.25
Hydrophobic surface: 293.535	Hydrophilic surface: 131.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00291314
ASINEX-ZINC03878506