MMsINC Database Search


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MMsINC code: MMs00485365

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O=C1NC(CC1)C(=O)NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0696 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.5263	SlogP: -1.9001	Reactive groups: 0

Topological Properties
Globularity: 0.088598	Sterimol/B1: 2.50357	Sterimol/B2: 4.36673	Sterimol/B3: 4.41805
Sterimol/B4: 5.68603	Sterimol/L: 13.8826

Surface and Volume Properties
Accessible surface: 468.54	Positive charged surface: 306.266	Negative charged surface: 162.274	Volume: 221.625
Hydrophobic surface: 165.505	Hydrophilic surface: 303.035

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00485366
BACHEM-ZINC04899811