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MMsINC code: MMs00483945

Type: Ionized
Formula: C₉H₁₄N₃O₃+

SMILES:

O(C(=O)C(NC(=O)C)Cc1[nH+]c[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)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2733 kcal/mol

Physical Properties
Molecular Weight: 212.229 g/mol	logS: -0.74076	SlogP: -0.95103	Reactive groups: 0

Topological Properties
Globularity: 0.113281	Sterimol/B1: 2.23481	Sterimol/B2: 2.65803	Sterimol/B3: 3.49854
Sterimol/B4: 7.64706	Sterimol/L: 12.1729

Surface and Volume Properties
Accessible surface: 431.968	Positive charged surface: 357.385	Negative charged surface: 74.5831	Volume: 202.75
Hydrophobic surface: 253.567	Hydrophilic surface: 178.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00483944
BACHEM-ZINC02560832