MMsINC Database Search


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

MMsINC code: MMs02175895

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O\N=C\c1cnccc1C

InChI:

InChI=1/C7H8N2O/c1-6-2-3-8-4-7(6)5-9-10/h2-5,10H,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1226 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.42199	SlogP: 1.19812	Reactive groups: 0

Topological Properties
Globularity: 0.0199845	Sterimol/B1: 2.10685	Sterimol/B2: 2.39014	Sterimol/B3: 2.50093
Sterimol/B4: 5.96856	Sterimol/L: 10.8134

Surface and Volume Properties
Accessible surface: 317.744	Positive charged surface: 231.719	Negative charged surface: 86.0245	Volume: 134.5
Hydrophobic surface: 216.573	Hydrophilic surface: 101.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.