MMsINC Database Search


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

MMsINC code: MMs02415174

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O\N=C(\C)/c1cc[n+](cc1)C

InChI:

InChI=1/C8H10N2O/c1-7(9-11)8-3-5-10(2)6-4-8/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4233 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.12385	SlogP: 1.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0193078	Sterimol/B1: 2.34292	Sterimol/B2: 2.51232	Sterimol/B3: 2.51368
Sterimol/B4: 4.9252	Sterimol/L: 11.4831

Surface and Volume Properties
Accessible surface: 351.753	Positive charged surface: 271.249	Negative charged surface: 80.5034	Volume: 157.5
Hydrophobic surface: 219.223	Hydrophilic surface: 132.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.