MMsINC Database Search


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MMsINC code: MMs02804601

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1N=CC(=O)NC1=O

InChI:

InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3439 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: 0.16168	SlogP: -3.037	Reactive groups: 0

Topological Properties
Globularity: 0.170542	Sterimol/B1: 2.46506	Sterimol/B2: 3.86408	Sterimol/B3: 5.35066
Sterimol/B4: 5.47687	Sterimol/L: 11.6049

Surface and Volume Properties
Accessible surface: 410.443	Positive charged surface: 283.648	Negative charged surface: 126.795	Volume: 193.25
Hydrophobic surface: 115.264	Hydrophilic surface: 295.179

Pharmacophoric Properties
Hydrogen bond donors: 4	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.