MMsINC Database Search


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

MMsINC code: MMs02395658

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1ncc2c1ncnc2N

InChI:

InChI=1/C10H13N5O3/c11-9-5-2-14-15(10(5)13-4-12-9)8-1-6(17)7(3-16)18-8/h2,4,6-8,16-17H,1,3H2,(H2,11,12,13)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6398 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.23001	SlogP: -0.8553	Reactive groups: 0

Topological Properties
Globularity: 0.106332	Sterimol/B1: 2.35109	Sterimol/B2: 3.04452	Sterimol/B3: 4.01036
Sterimol/B4: 5.6137	Sterimol/L: 13.7123

Surface and Volume Properties
Accessible surface: 458.536	Positive charged surface: 355.805	Negative charged surface: 96.8953	Volume: 218.5
Hydrophobic surface: 202.876	Hydrophilic surface: 255.66

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.