MMsINC Database Search


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

MMsINC code: MMs00546020

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7829 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.76014	SlogP: -2.5236	Reactive groups: 0

Topological Properties
Globularity: 0.102592	Sterimol/B1: 2.19666	Sterimol/B2: 3.34399	Sterimol/B3: 4.89196
Sterimol/B4: 6.29938	Sterimol/L: 13.8101

Surface and Volume Properties
Accessible surface: 488.693	Positive charged surface: 391.956	Negative charged surface: 96.7376	Volume: 249.25
Hydrophobic surface: 171.296	Hydrophilic surface: 317.397

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.