MMsINC Database Search


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

MMsINC code: MMs00329058

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC(N)=N)c1cc(OC)ccc1

InChI:

InChI=1/C9H12N2O2/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2002 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.96496	SlogP: 1.00997	Reactive groups: 1

Topological Properties
Globularity: 0.0115278	Sterimol/B1: 2.37446	Sterimol/B2: 2.37699	Sterimol/B3: 3.05482
Sterimol/B4: 4.96256	Sterimol/L: 13.9911

Surface and Volume Properties
Accessible surface: 398.795	Positive charged surface: 282.662	Negative charged surface: 116.133	Volume: 177.5
Hydrophobic surface: 260.953	Hydrophilic surface: 137.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00329059
ASINEX-ZINC04384375