MMsINC Database Search


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

MMsINC code: MMs03313687

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1CC(n2c3ncnc(N)c3nc2)C(CO)C1CO

InChI:

InChI=1/C11H15N5O3/c12-10-9-11(14-4-13-10)16(5-15-9)7-3-19-8(2-18)6(7)1-17/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)=84.4352 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.36082	SlogP: -0.9553	Reactive groups: 0

Topological Properties
Globularity: 0.125013	Sterimol/B1: 2.59844	Sterimol/B2: 2.89006	Sterimol/B3: 4.56885
Sterimol/B4: 5.22325	Sterimol/L: 13.6866

Surface and Volume Properties
Accessible surface: 450.882	Positive charged surface: 359.158	Negative charged surface: 91.7242	Volume: 233.25
Hydrophobic surface: 189.438	Hydrophilic surface: 261.444

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.