MMsINC Database Search


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

MMsINC code: MMs02828356

Type: Neutral
Formula: C₁₂H₁₆N₆O

SMILES:

OCC1CCC(n2c3nc(nc(N)c3nc2)N)C=C1

InChI:

InChI=1/C12H16N6O/c13-10-9-11(17-12(14)16-10)18(6-15-9)8-3-1-7(5-19)2-4-8/h1,3,6-8,19H,2,4-5H2,(H4,13,14,16,17)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8308 kcal/mol

Physical Properties
Molecular Weight: 260.301 g/mol	logS: -2.33285	SlogP: 0.5858	Reactive groups: 0

Topological Properties
Globularity: 0.0708288	Sterimol/B1: 2.19039	Sterimol/B2: 3.5414	Sterimol/B3: 3.68973
Sterimol/B4: 6.68894	Sterimol/L: 15.1298

Surface and Volume Properties
Accessible surface: 483.863	Positive charged surface: 380.041	Negative charged surface: 103.822	Volume: 242.875
Hydrophobic surface: 211.802	Hydrophilic surface: 272.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.