MMsINC Database Search


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MMsINC code: MMs03782329

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(O)C(=NC1=O)N

InChI:

InChI=1/C9H13N3O5/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7/h2,4,6-7,13-15H,1,3H2,(H2,10,11,16)/t4-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6349 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.1508	SlogP: -1.3532	Reactive groups: 0

Topological Properties
Globularity: 0.120037	Sterimol/B1: 2.32328	Sterimol/B2: 3.32482	Sterimol/B3: 4.14225
Sterimol/B4: 4.79775	Sterimol/L: 12.5591

Surface and Volume Properties
Accessible surface: 420.203	Positive charged surface: 292.68	Negative charged surface: 127.522	Volume: 204
Hydrophobic surface: 159.541	Hydrophilic surface: 260.662

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.