MMsINC Database Search


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

MMsINC code: MMs00494012

Type: Neutral
Formula: C₉H₁₂N₄

SMILES:

n1c2n(nc(N)c2c(cc1C)C)C

InChI:

InChI=1/C9H12N4/c1-5-4-6(2)11-9-7(5)8(10)12-13(9)3/h4H,1-3H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3737 kcal/mol

Physical Properties
Molecular Weight: 176.223 g/mol	logS: -2.35998	SlogP: 1.52654	Reactive groups: 0

Topological Properties
Globularity: 0.0385339	Sterimol/B1: 2.11996	Sterimol/B2: 2.51236	Sterimol/B3: 2.5223
Sterimol/B4: 8.07765	Sterimol/L: 10.7881

Surface and Volume Properties
Accessible surface: 384.749	Positive charged surface: 280.756	Negative charged surface: 98.4553	Volume: 177.625
Hydrophobic surface: 294.225	Hydrophilic surface: 90.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.