MMsINC Database Search


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

MMsINC code: MMs02434452

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1nnnc2N

InChI:

InChI=1/C9H12N6O4/c10-7-3-1-11-15(8(3)13-14-12-7)9-6(18)5(17)4(2-16)19-9/h1,4-6,9,16-18H,2H2,(H2,10,12,13)/t4-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.383 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.17778	SlogP: -2.4895	Reactive groups: 0

Topological Properties
Globularity: 0.116484	Sterimol/B1: 2.73537	Sterimol/B2: 2.86993	Sterimol/B3: 4.56802
Sterimol/B4: 5.13284	Sterimol/L: 13.8203

Surface and Volume Properties
Accessible surface: 451.93	Positive charged surface: 309.35	Negative charged surface: 107.02	Volume: 217.25
Hydrophobic surface: 191.526	Hydrophilic surface: 260.404

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: no related molecules available.