MMsINC Database Search


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

MMsINC code: MMs00325363

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(O)COC(C)C)C

InChI:

InChI=1/C12H18N4O4/c1-7(2)20-5-8(17)4-16-6-13-10-9(16)11(18)14-12(19)15(10)3/h6-8,17H,4-5H2,1-3H3,(H,14,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.28643 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -1.38884	SlogP: 0.235	Reactive groups: 0

Topological Properties
Globularity: 0.0558418	Sterimol/B1: 2.87807	Sterimol/B2: 3.18409	Sterimol/B3: 3.83617
Sterimol/B4: 6.22451	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 516.316	Positive charged surface: 381.236	Negative charged surface: 135.081	Volume: 258.625
Hydrophobic surface: 295.75	Hydrophilic surface: 220.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.