MMsINC Database Search


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MMsINC code: MMs03536910

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(O)C(=O)NC1=O

InChI:

InChI=1/C9H12N2O6/c12-3-6-4(13)1-7(17-6)11-2-5(14)8(15)10-9(11)16/h2,4,6-7,12-14H,1,3H2,(H,10,15,16)/t4-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3209 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: 0.04996	SlogP: -1.5942	Reactive groups: 0

Topological Properties
Globularity: 0.147557	Sterimol/B1: 2.33664	Sterimol/B2: 3.49882	Sterimol/B3: 4.22679
Sterimol/B4: 4.49356	Sterimol/L: 12.4318

Surface and Volume Properties
Accessible surface: 413.286	Positive charged surface: 279.873	Negative charged surface: 133.413	Volume: 196.875
Hydrophobic surface: 159.557	Hydrophilic surface: 253.729

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.