MMsINC Database Search


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

MMsINC code: MMs03874741

Type: Neutral
Formula: C₇H₉N₂O-

SMILES:

ON(C)[CH-]c1ncccc1

InChI:

InChI=1/C7H9N2O/c1-9(10)6-7-4-2-3-5-8-7/h2-6,10H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6471 kcal/mol

Physical Properties
Molecular Weight: 137.162 g/mol	logS: 0.19491	SlogP: 0.91249	Reactive groups: 0

Topological Properties
Globularity: 0.0415854	Sterimol/B1: 2.49432	Sterimol/B2: 2.97505	Sterimol/B3: 3.00899
Sterimol/B4: 4.77395	Sterimol/L: 10.6705

Surface and Volume Properties
Accessible surface: 325.576	Positive charged surface: 210.281	Negative charged surface: 115.295	Volume: 140.125
Hydrophobic surface: 249.901	Hydrophilic surface: 75.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.