MMsINC Database Search


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

MMsINC code: MMs02427286

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=C(NO)c1ccc(N(C)C)cc1

InChI:

InChI=1/C9H12N2O2/c1-11(2)8-5-3-7(4-6-8)9(12)10-13/h3-6,13H,1-2H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2558 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.3678	SlogP: 0.8716	Reactive groups: 0

Topological Properties
Globularity: 0.0141545	Sterimol/B1: 2.37691	Sterimol/B2: 2.51322	Sterimol/B3: 3.04754
Sterimol/B4: 4.52335	Sterimol/L: 12.9584

Surface and Volume Properties
Accessible surface: 381.264	Positive charged surface: 261.599	Negative charged surface: 119.665	Volume: 176.375
Hydrophobic surface: 258.431	Hydrophilic surface: 122.833

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.