MMsINC Database Search


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

MMsINC code: MMs02404342

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1CC(O)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8866 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.96268	SlogP: -1.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0749223	Sterimol/B1: 2.50772	Sterimol/B2: 2.54133	Sterimol/B3: 3.96399
Sterimol/B4: 6.07971	Sterimol/L: 14.2106

Surface and Volume Properties
Accessible surface: 448.994	Positive charged surface: 364.234	Negative charged surface: 84.7599	Volume: 222.375
Hydrophobic surface: 171.544	Hydrophilic surface: 277.45

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02404343
NCID-ZINC04775804