MMsINC Database Search


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MMsINC code: MMs02263569

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1CC(O)C(O)C(O)C1n1cncc1C(=O)N

InChI:

InChI=1/C9H13N3O5/c10-8(16)4-1-11-3-12(4)9-7(15)6(14)5(13)2-17-9/h1,3,5-7,9,13-15H,2H2,(H2,10,16)/t5-,6+,7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6451 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: 0.14726	SlogP: -2.311	Reactive groups: 0

Topological Properties
Globularity: 0.29851	Sterimol/B1: 2.097	Sterimol/B2: 2.55073	Sterimol/B3: 4.99184
Sterimol/B4: 5.67548	Sterimol/L: 11.1128

Surface and Volume Properties
Accessible surface: 394.175	Positive charged surface: 284.289	Negative charged surface: 109.886	Volume: 198.375
Hydrophobic surface: 151.35	Hydrophilic surface: 242.825

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02263570
NCID-ZINC01613443