MMsINC Database Search


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

MMsINC code: MMs03055424

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1cc(N2CC[NH2+]CC2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1006 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.15438	SlogP: 0.28662	Reactive groups: 0

Topological Properties
Globularity: 0.120303	Sterimol/B1: 2.29698	Sterimol/B2: 2.87851	Sterimol/B3: 3.94942
Sterimol/B4: 7.21023	Sterimol/L: 12.7555

Surface and Volume Properties
Accessible surface: 424.77	Positive charged surface: 282.363	Negative charged surface: 142.407	Volume: 217.75
Hydrophobic surface: 274.703	Hydrophilic surface: 150.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03055423
PUBCHEM-ZINC03716174