MMsINC Database Search


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

MMsINC code: MMs03189543

Type: Neutral
Formula: C₁₁H₁₆N₆O₂

SMILES:

OC1CC(n2c3nc(nc(N)c3nc2)N)CC1CO

InChI:

InChI=1/C11H16N6O2/c12-9-8-10(16-11(13)15-9)17(4-14-8)6-1-5(3-18)7(19)2-6/h4-7,18-19H,1-3H2,(H4,12,13,15,16)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6623 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -1.94434	SlogP: -0.6095	Reactive groups: 0

Topological Properties
Globularity: 0.0876396	Sterimol/B1: 2.4077	Sterimol/B2: 3.39115	Sterimol/B3: 3.91872
Sterimol/B4: 6.49689	Sterimol/L: 14.6089

Surface and Volume Properties
Accessible surface: 478.426	Positive charged surface: 379.556	Negative charged surface: 98.8698	Volume: 237.125
Hydrophobic surface: 185.727	Hydrophilic surface: 292.699

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.