MMsINC Database Search


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

MMsINC code: MMs00083213

Type: Ionized
Formula: C₁₁H₁₃N₂O+

SMILES:

o1cccc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C11H12N2O/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11/h1-7,13H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0589 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -1.36232	SlogP: 1.471	Reactive groups: 0

Topological Properties
Globularity: 0.0735831	Sterimol/B1: 2.90217	Sterimol/B2: 3.01452	Sterimol/B3: 3.55103
Sterimol/B4: 4.96866	Sterimol/L: 13.946

Surface and Volume Properties
Accessible surface: 420.955	Positive charged surface: 284.256	Negative charged surface: 136.699	Volume: 196.75
Hydrophobic surface: 365.305	Hydrophilic surface: 55.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00083212
ASINEX-ZINC00158749