MMsINC Database Search


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

MMsINC code: MMs02816291

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(CC1CO)CO

InChI:

InChI=1/C11H15N5O3/c12-9-8-10(14-4-13-9)16(5-15-8)11-6(2-17)1-7(3-18)19-11/h4-7,11,17-18H,1-3H2,(H2,12,13,14)/t6-,7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6227 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.44332	SlogP: -0.6077	Reactive groups: 0

Topological Properties
Globularity: 0.0745829	Sterimol/B1: 2.097	Sterimol/B2: 4.10159	Sterimol/B3: 4.15388
Sterimol/B4: 5.53149	Sterimol/L: 13.7938

Surface and Volume Properties
Accessible surface: 470.686	Positive charged surface: 378.361	Negative charged surface: 92.3242	Volume: 236.25
Hydrophobic surface: 208.485	Hydrophilic surface: 262.201

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.