MMsINC Database Search


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

MMsINC code: MMs03308701

Type: Neutral
Formula: C₁₀H₁₇N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1N1C2N=CNC(N)C2N=C1

InChI:

InChI=1/C10H17N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-10,16-18H,1,11H2,(H,12,13)/t4-,5-,6+,7+,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8868 kcal/mol

Physical Properties
Molecular Weight: 271.277 g/mol	logS: 0.87312	SlogP: -3.6197	Reactive groups: 0

Topological Properties
Globularity: 0.089307	Sterimol/B1: 2.96334	Sterimol/B2: 3.28728	Sterimol/B3: 3.38241
Sterimol/B4: 6.70115	Sterimol/L: 13.0618

Surface and Volume Properties
Accessible surface: 472.188	Positive charged surface: 394.417	Negative charged surface: 77.7717	Volume: 235.75
Hydrophobic surface: 189.19	Hydrophilic surface: 282.998

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.