MMsINC Database Search


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MMsINC code: MMs00483538

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C

InChI:

InChI=1/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7207 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.60451	SlogP: -1.5724	Reactive groups: 0

Topological Properties
Globularity: 0.0798571	Sterimol/B1: 2.32456	Sterimol/B2: 3.27038	Sterimol/B3: 3.54579
Sterimol/B4: 4.70549	Sterimol/L: 14.8873

Surface and Volume Properties
Accessible surface: 456.232	Positive charged surface: 298.168	Negative charged surface: 158.064	Volume: 215.625
Hydrophobic surface: 180.157	Hydrophilic surface: 276.075

Pharmacophoric Properties
Hydrogen bond donors: 5	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.