MMsINC Database Search


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

MMsINC code: MMs00291314

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1N1CC(NCC1)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/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.707 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.34551	SlogP: 1.3929	Reactive groups: 0

Topological Properties
Globularity: 0.214182	Sterimol/B1: 2.51508	Sterimol/B2: 3.09421	Sterimol/B3: 5.37395
Sterimol/B4: 5.67131	Sterimol/L: 12.2162

Surface and Volume Properties
Accessible surface: 414.964	Positive charged surface: 266.076	Negative charged surface: 148.888	Volume: 212
Hydrophobic surface: 296.976	Hydrophilic surface: 117.988

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

Ions/Tautomers related molecules

MMs00291315
ASINEX-ZINC03878506