MMsINC Database Search


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

MMsINC code: MMs03470878

Type: Neutral
Formula: C₁₂H₁₆N₆O

SMILES:

OCC1CC(n2c3nc(nc(N)c3nc2)N)C=CC1

InChI:

InChI=1/C12H16N6O/c13-10-9-11(17-12(14)16-10)18(6-15-9)8-3-1-2-7(4-8)5-19/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)=13.3802 kcal/mol

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

Topological Properties
Globularity: 0.111424	Sterimol/B1: 2.20295	Sterimol/B2: 3.30078	Sterimol/B3: 4.4936
Sterimol/B4: 6.61968	Sterimol/L: 14.428

Surface and Volume Properties
Accessible surface: 481.256	Positive charged surface: 375.105	Negative charged surface: 106.15	Volume: 242.375
Hydrophobic surface: 205.069	Hydrophilic surface: 276.187

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.