MMsINC Database Search


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

MMsINC code: MMs00695079

Type: Neutral
Formula: C₇H₁₀N₂O

SMILES:

OCCNc1ncccc1

InChI:

InChI=1/C7H10N2O/c10-6-5-9-7-3-1-2-4-8-7/h1-4,10H,5-6H2,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5902 kcal/mol

Physical Properties
Molecular Weight: 138.17 g/mol	logS: -0.03192	SlogP: 0.4858	Reactive groups: 0

Topological Properties
Globularity: 0.0346558	Sterimol/B1: 2.47367	Sterimol/B2: 2.59144	Sterimol/B3: 2.72037
Sterimol/B4: 4.73166	Sterimol/L: 11.5173

Surface and Volume Properties
Accessible surface: 337.568	Positive charged surface: 250.137	Negative charged surface: 87.4304	Volume: 140.25
Hydrophobic surface: 239.34	Hydrophilic surface: 98.228

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