MMsINC Database Search


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

MMsINC code: MMs02382365

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1c2nc([nH]c2ccc1)-c1ncccc1

InChI:

InChI=1/C13H11N3O/c1-17-11-7-4-6-9-12(11)16-13(15-9)10-5-2-3-8-14-10/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1136 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.25128	SlogP: 2.6335	Reactive groups: 0

Topological Properties
Globularity: 0.00457985	Sterimol/B1: 2.37191	Sterimol/B2: 2.37719	Sterimol/B3: 2.57391
Sterimol/B4: 7.03483	Sterimol/L: 13.7589

Surface and Volume Properties
Accessible surface: 453.928	Positive charged surface: 309.921	Negative charged surface: 144.006	Volume: 217.625
Hydrophobic surface: 390.134	Hydrophilic surface: 63.794

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.