MMsINC Database Search


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MMsINC code: MMs03537573

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1372 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: 0.12835	SlogP: -2.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0897309	Sterimol/B1: 2.55678	Sterimol/B2: 3.00631	Sterimol/B3: 3.62458
Sterimol/B4: 5.5931	Sterimol/L: 12.4043

Surface and Volume Properties
Accessible surface: 413.612	Positive charged surface: 270.986	Negative charged surface: 142.627	Volume: 198.5
Hydrophobic surface: 160.334	Hydrophilic surface: 253.278

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

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Ions/Tautomers related molecules: no related molecules available.