MMsINC Database Search


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

MMsINC code: MMs03265289

Type: Neutral
Formula: C₁₀H₁₅N₅O₅

SMILES:

O1C(CO)C(O)CC1N(C=O)C=1NC(=NC(=O)C=1N)N

InChI:

InChI=1/C10H15N5O5/c11-7-8(13-10(12)14-9(7)19)15(3-17)6-1-4(18)5(2-16)20-6/h3-6,16,18H,1-2,11H2,(H3,12,13,14,19)/t4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7706 kcal/mol

Physical Properties
Molecular Weight: 285.26 g/mol	logS: -0.65724	SlogP: -3.5147	Reactive groups: 0

Topological Properties
Globularity: 0.369395	Sterimol/B1: 3.08435	Sterimol/B2: 3.93363	Sterimol/B3: 5.06752
Sterimol/B4: 5.972	Sterimol/L: 10.8825

Surface and Volume Properties
Accessible surface: 477.772	Positive charged surface: 338.602	Negative charged surface: 139.17	Volume: 237.875
Hydrophobic surface: 130.046	Hydrophilic surface: 347.726

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.