MMsINC Database Search


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

MMsINC code: MMs01727537

Type: Neutral
Formula: C₁₁H₁₆N₄O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=CNCC(O)c2nc1

InChI:

InChI=1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.687 kcal/mol

Physical Properties
Molecular Weight: 268.273 g/mol	logS: -0.42919	SlogP: -0.9888	Reactive groups: 0

Topological Properties
Globularity: 0.072673	Sterimol/B1: 2.58326	Sterimol/B2: 2.97018	Sterimol/B3: 3.71044
Sterimol/B4: 5.85332	Sterimol/L: 13.3667

Surface and Volume Properties
Accessible surface: 463.67	Positive charged surface: 377.519	Negative charged surface: 86.151	Volume: 234.875
Hydrophobic surface: 229.19	Hydrophilic surface: 234.48

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.