MMsINC Database Search


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

MMsINC code: MMs03286312

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)ccnc2

InChI:

InChI=1/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1844 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -0.00504	SlogP: -0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0829838	Sterimol/B1: 2.92831	Sterimol/B2: 3.14318	Sterimol/B3: 3.44506
Sterimol/B4: 5.43019	Sterimol/L: 13.6689

Surface and Volume Properties
Accessible surface: 441.149	Positive charged surface: 328.937	Negative charged surface: 112.213	Volume: 219.5
Hydrophobic surface: 254.95	Hydrophilic surface: 186.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03286313
PUBCHEM-ZINC05495351