MMsINC Database Search


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

MMsINC code: MMs03454426

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O(CCO)Cn1c2c(nc1)ncnc2N

InChI:

InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)12-4-13(6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2372 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.04369	SlogP: -0.3587	Reactive groups: 0

Topological Properties
Globularity: 0.0261246	Sterimol/B1: 2.61603	Sterimol/B2: 2.70128	Sterimol/B3: 3.75713
Sterimol/B4: 4.71891	Sterimol/L: 13.6609

Surface and Volume Properties
Accessible surface: 406.946	Positive charged surface: 319.726	Negative charged surface: 87.2195	Volume: 186.375
Hydrophobic surface: 190.508	Hydrophilic surface: 216.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.