MMsINC Database Search


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

MMsINC code: MMs00601905

Type: Tautomer
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1c2c(nc1C\C(=N\N)\c1ccccc1)cccc2

InChI:

InChI=1/C15H14N4/c16-19-14(11-6-2-1-3-7-11)10-15-17-12-8-4-5-9-13(12)18-15/h1-9H,10,16H2,(H,17,18)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.425 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.95137	SlogP: 2.46837	Reactive groups: 0

Topological Properties
Globularity: 0.101724	Sterimol/B1: 2.67646	Sterimol/B2: 3.27258	Sterimol/B3: 3.58748
Sterimol/B4: 7.02001	Sterimol/L: 13.9887

Surface and Volume Properties
Accessible surface: 484.494	Positive charged surface: 290.835	Negative charged surface: 193.659	Volume: 248.625
Hydrophobic surface: 381.8	Hydrophilic surface: 102.694

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00601904
CHEMBRIDGE-ZINC00289804