MMsINC Database Search


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

MMsINC code: MMs03105446

Type: Neutral
Formula: C₁₀H₁₂N₄O

SMILES:

Oc1n[nH]c(-c2ccncc2)c1CCN

InChI:

InChI=1/C10H12N4O/c11-4-1-8-9(13-14-10(8)15)7-2-5-12-6-3-7/h2-3,5-6H,1,4,11H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3265 kcal/mol

Physical Properties
Molecular Weight: 204.233 g/mol	logS: -0.63366	SlogP: 0.67847	Reactive groups: 0

Topological Properties
Globularity: 0.189759	Sterimol/B1: 2.29974	Sterimol/B2: 4.29621	Sterimol/B3: 4.37155
Sterimol/B4: 5.31285	Sterimol/L: 10.8643

Surface and Volume Properties
Accessible surface: 404.654	Positive charged surface: 300.045	Negative charged surface: 104.609	Volume: 194.125
Hydrophobic surface: 203.613	Hydrophilic surface: 201.041

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03105447
PUBCHEM-ZINC04235057