MMsINC Database Search


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MMsINC code: MMs00016441

Type: Neutral
Formula: C₈H₁₅N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1O

InChI:

InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8592 kcal/mol

Physical Properties
Molecular Weight: 265.222 g/mol	logS: 0.60027	SlogP: -2.8909	Reactive groups: 0

Topological Properties
Globularity: 0.0805844	Sterimol/B1: 2.55826	Sterimol/B2: 3.06804	Sterimol/B3: 4.02252
Sterimol/B4: 5.17211	Sterimol/L: 13.9504

Surface and Volume Properties
Accessible surface: 453.589	Positive charged surface: 306.86	Negative charged surface: 146.729	Volume: 215.625
Hydrophobic surface: 232.512	Hydrophilic surface: 221.077

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.