MMsINC Database Search


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MMsINC code: MMs00538710

Type: Neutral
Formula: C₉H₁₂N₂O₇

SMILES:

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

InChI:

InChI=1/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4543 kcal/mol

Physical Properties
Molecular Weight: 260.202 g/mol	logS: 0.45427	SlogP: -2.6234	Reactive groups: 0

Topological Properties
Globularity: 0.0939683	Sterimol/B1: 3.04518	Sterimol/B2: 3.66062	Sterimol/B3: 3.69951
Sterimol/B4: 5.53574	Sterimol/L: 11.4871

Surface and Volume Properties
Accessible surface: 415.076	Positive charged surface: 269.953	Negative charged surface: 145.124	Volume: 202.625
Hydrophobic surface: 115.644	Hydrophilic surface: 299.432

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.