MMsINC Database Search


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

MMsINC code: MMs02214103

Type: Neutral
Formula: C₅H₆N₂O

SMILES:

[O-][n+]1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.376 kcal/mol

Physical Properties
Molecular Weight: 110.116 g/mol	logS: -0.18091	SlogP: -0.0978	Reactive groups: 0

Topological Properties
Globularity: 3.59631e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09844	Sterimol/B3: 2.43471
Sterimol/B4: 5.34711	Sterimol/L: 8.62422

Surface and Volume Properties
Accessible surface: 271.751	Positive charged surface: 135.711	Negative charged surface: 136.04	Volume: 105.25
Hydrophobic surface: 167.569	Hydrophilic surface: 104.182

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.