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MMsINC code: MMs00483944

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1nc[nH]c1)C

InChI:

InChI=1/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8369 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.76515	SlogP: -0.37013	Reactive groups: 0

Topological Properties
Globularity: 0.118913	Sterimol/B1: 2.11882	Sterimol/B2: 2.83289	Sterimol/B3: 3.49501
Sterimol/B4: 7.20396	Sterimol/L: 12.2398

Surface and Volume Properties
Accessible surface: 420.095	Positive charged surface: 326.663	Negative charged surface: 93.4314	Volume: 194.875
Hydrophobic surface: 295.535	Hydrophilic surface: 124.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00483945
BACHEM-ZINC02560832