MMsINC Database Search


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

MMsINC code: MMs03223218

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1ccc(N=Nc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C14H13N3O2/c1-10(18)15-11-2-4-12(5-3-11)16-17-13-6-8-14(19)9-7-13/h2-9,19H,1H3,(H,15,18)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2801 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.12518	SlogP: 3.766	Reactive groups: 0

Topological Properties
Globularity: 0.00694401	Sterimol/B1: 2.49823	Sterimol/B2: 2.54514	Sterimol/B3: 3.16336
Sterimol/B4: 5.01057	Sterimol/L: 17.5945

Surface and Volume Properties
Accessible surface: 500.585	Positive charged surface: 290.686	Negative charged surface: 209.899	Volume: 243.25
Hydrophobic surface: 396.744	Hydrophilic surface: 103.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.