MMsINC Database Search


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

MMsINC code: MMs02456774

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2

InChI:

InChI=1/C10H12N4O4/c15-3-6-7(16)8(17)10(18-6)14-9-5(2-13-14)1-11-4-12-9/h1-2,4,6-8,10,15-17H,3H2/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4634 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.79356	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.125035	Sterimol/B1: 3.32316	Sterimol/B2: 3.36429	Sterimol/B3: 3.66809
Sterimol/B4: 5.17055	Sterimol/L: 12.8658

Surface and Volume Properties
Accessible surface: 443.541	Positive charged surface: 339.627	Negative charged surface: 97.8273	Volume: 214.5
Hydrophobic surface: 223.86	Hydrophilic surface: 219.681

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02456775
NCID-ZINC05373594