MMsINC Database Search


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

MMsINC code: MMs03176803

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5787 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.62172	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0997376	Sterimol/B1: 2.50416	Sterimol/B2: 3.73589	Sterimol/B3: 3.76802
Sterimol/B4: 5.5969	Sterimol/L: 14.731

Surface and Volume Properties
Accessible surface: 455.958	Positive charged surface: 367.044	Negative charged surface: 88.9139	Volume: 226.875
Hydrophobic surface: 211.031	Hydrophilic surface: 244.927

Pharmacophoric Properties
Hydrogen bond donors: 3	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.