MMsINC Database Search


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

MMsINC code: MMs02816254

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)CC1

InChI:

InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2338 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.02603	SlogP: 0.8375	Reactive groups: 0

Topological Properties
Globularity: 0.0892233	Sterimol/B1: 2.5017	Sterimol/B2: 3.09781	Sterimol/B3: 4.10814
Sterimol/B4: 5.57764	Sterimol/L: 14.7194

Surface and Volume Properties
Accessible surface: 446.004	Positive charged surface: 356.623	Negative charged surface: 89.3819	Volume: 222
Hydrophobic surface: 237.384	Hydrophilic surface: 208.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.