MMsINC Database Search


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

MMsINC code: MMs00529686

Type: Neutral
Formula: C₅H₆N₂O

SMILES:

[O-][n+]1ccccc1N

InChI:

InChI=1/C5H6N2O/c6-5-3-1-2-4-7(5)8/h1-4H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9994 kcal/mol

Physical Properties
Molecular Weight: 110.116 g/mol	logS: -0.49217	SlogP: -0.0978	Reactive groups: 0

Topological Properties
Globularity: 3.47063e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 2.52808
Sterimol/B4: 5.25822	Sterimol/L: 8.61436

Surface and Volume Properties
Accessible surface: 267.97	Positive charged surface: 139.243	Negative charged surface: 128.727	Volume: 103.875
Hydrophobic surface: 174.176	Hydrophilic surface: 93.794

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