MMsINC Database Search


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

MMsINC code: MMs02423394

Type: Neutral
Formula: C₁₃H₁₁N₅O₂

SMILES:

O=C1N(\N=C/c2c3c([nH]c2)cccc3)C(=O)NN=C1C

InChI:

InChI=1/C13H11N5O2/c1-8-12(19)18(13(20)17-16-8)15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H,17,20)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.269 kcal/mol

Physical Properties
Molecular Weight: 269.264 g/mol	logS: -2.87693	SlogP: 1.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0988423	Sterimol/B1: 2.44313	Sterimol/B2: 3.38294	Sterimol/B3: 5.19234
Sterimol/B4: 5.32551	Sterimol/L: 14.0419

Surface and Volume Properties
Accessible surface: 459.569	Positive charged surface: 247.964	Negative charged surface: 205.755	Volume: 236.375
Hydrophobic surface: 269.39	Hydrophilic surface: 190.179

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.