MMsINC Database Search


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MMsINC code: MMs00485284

Type: Neutral
Formula: C₁₀H₁₇N₃O₅

SMILES:

OC1CC(N(C1)C(=O)C(NC(=O)CN)C)C(O)=O

InChI:

InChI=1/C10H17N3O5/c1-5(12-8(15)3-11)9(16)13-4-6(14)2-7(13)10(17)18/h5-7,14H,2-4,11H2,1H3,(H,12,15)(H,17,18)/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7323 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: 0.00783	SlogP: -2.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0911611	Sterimol/B1: 1.9804	Sterimol/B2: 3.91805	Sterimol/B3: 5.00117
Sterimol/B4: 5.37224	Sterimol/L: 14.0241

Surface and Volume Properties
Accessible surface: 468.976	Positive charged surface: 334.149	Negative charged surface: 134.827	Volume: 228.25
Hydrophobic surface: 188.779	Hydrophilic surface: 280.197

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.