MMsINC Database Search


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

MMsINC code: MMs02479726

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC

InChI:

InChI=1/C12H16N4O4/c1-2-6-8-11(14-4-13-6)16(5-15-8)12-10(19)9(18)7(3-17)20-12/h4-5,7,9-10,12,17-19H,2-3H2,1H3/t7-,9+,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.034 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.4457	SlogP: -0.90433	Reactive groups: 0

Topological Properties
Globularity: 0.0968578	Sterimol/B1: 2.17817	Sterimol/B2: 2.82881	Sterimol/B3: 4.48575
Sterimol/B4: 6.00658	Sterimol/L: 13.2393

Surface and Volume Properties
Accessible surface: 482.438	Positive charged surface: 370.549	Negative charged surface: 111.889	Volume: 246.125
Hydrophobic surface: 250.728	Hydrophilic surface: 231.71

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: no related molecules available.