MMsINC Database Search


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MMsINC code: MMs00002749

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

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

InChI:

InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6957 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.47672	SlogP: -1.2389	Reactive groups: 0

Topological Properties
Globularity: 0.128155	Sterimol/B1: 2.68968	Sterimol/B2: 3.71666	Sterimol/B3: 3.92568
Sterimol/B4: 4.47975	Sterimol/L: 12.5526

Surface and Volume Properties
Accessible surface: 414.221	Positive charged surface: 290.165	Negative charged surface: 124.056	Volume: 196.5
Hydrophobic surface: 184.728	Hydrophilic surface: 229.493

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.