MMsINC Database Search


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MMsINC code: MMs02380240

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2872 kcal/mol

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

Topological Properties
Globularity: 0.0649677	Sterimol/B1: 3.0596	Sterimol/B2: 3.18255	Sterimol/B3: 3.4254
Sterimol/B4: 5.17286	Sterimol/L: 12.3995

Surface and Volume Properties
Accessible surface: 416.81	Positive charged surface: 280.238	Negative charged surface: 136.572	Volume: 197.625
Hydrophobic surface: 157.161	Hydrophilic surface: 259.649

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.