MMsINC Database Search


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MMsINC code: MMs00580995

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1ccc(O)cc1

InChI:

InChI=1/C13H18N2O7/c16-5-8-9(18)10(19)11(20)13(22-8)15-14-12(21)6-1-3-7(17)4-2-6/h1-4,8-11,13,15-20H,5H2,(H,14,21)/t8-,9+,10+,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.794 kcal/mol

Physical Properties
Molecular Weight: 314.294 g/mol	logS: -0.2284	SlogP: -2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.169276	Sterimol/B1: 2.93547	Sterimol/B2: 4.13594	Sterimol/B3: 5.33795
Sterimol/B4: 5.36427	Sterimol/L: 13.5501

Surface and Volume Properties
Accessible surface: 525.295	Positive charged surface: 343.497	Negative charged surface: 181.798	Volume: 268
Hydrophobic surface: 249.667	Hydrophilic surface: 275.628

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.