MMsINC Database Search


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

MMsINC code: MMs03458816

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1CC(n2c3NC=NC(=O)c3nc2)C(O)C1CO

InChI:

InChI=1/C10H12N4O4/c15-1-6-8(16)5(2-18-6)14-4-13-7-9(14)11-3-12-10(7)17/h3-6,8,15-16H,1-2H2,(H,11,12,17)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0772 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.93654	SlogP: -1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0990926	Sterimol/B1: 2.45731	Sterimol/B2: 3.09788	Sterimol/B3: 4.06917
Sterimol/B4: 5.32088	Sterimol/L: 14.0327

Surface and Volume Properties
Accessible surface: 426.044	Positive charged surface: 296.419	Negative charged surface: 129.624	Volume: 213.625
Hydrophobic surface: 185.424	Hydrophilic surface: 240.62

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.