MMsINC Database Search


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

MMsINC code: MMs00060756

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

OC(=O)c1cc(N=NN2CCCCCC2)ccc1

InChI:

InChI=1/C13H17N3O2/c17-13(18)11-6-5-7-12(10-11)14-15-16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,17,18)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5363 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.15201	SlogP: 3.2595	Reactive groups: 0

Topological Properties
Globularity: 0.0368205	Sterimol/B1: 2.51984	Sterimol/B2: 2.84036	Sterimol/B3: 3.37212
Sterimol/B4: 6.22985	Sterimol/L: 15.5886

Surface and Volume Properties
Accessible surface: 484.045	Positive charged surface: 327.015	Negative charged surface: 157.03	Volume: 241.125
Hydrophobic surface: 388.321	Hydrophilic surface: 95.724

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

MMs00060757
ASINEX-ZINC00033413