MMsINC Database Search


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

MMsINC code: MMs03175933

Type: Neutral
Formula: C₁₀H₁₁N₅O₃

SMILES:

O1C(=C)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-3,6-7,10,16-17H,1H2,(H2,11,12,13)/t6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4889 kcal/mol

Physical Properties
Molecular Weight: 249.23 g/mol	logS: -1.60522	SlogP: -0.7317	Reactive groups: 1

Topological Properties
Globularity: 0.0784987	Sterimol/B1: 2.097	Sterimol/B2: 2.81556	Sterimol/B3: 3.53639
Sterimol/B4: 6.25208	Sterimol/L: 12.438

Surface and Volume Properties
Accessible surface: 426.964	Positive charged surface: 300.626	Negative charged surface: 126.337	Volume: 212.25
Hydrophobic surface: 139.022	Hydrophilic surface: 287.942

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.