MMsINC Database Search


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MMsINC code: MMs03029794

Type: Neutral
Formula: C₁₀H₁₇N₃O₅

SMILES:

OC(=O)C1N(NC(=O)CCC(N)C(O)=O)CCC1

InChI:

InChI=1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9273 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: 0.14491	SlogP: -1.2413	Reactive groups: 0

Topological Properties
Globularity: 0.0723549	Sterimol/B1: 2.6879	Sterimol/B2: 2.98032	Sterimol/B3: 3.52029
Sterimol/B4: 6.52804	Sterimol/L: 14.2648

Surface and Volume Properties
Accessible surface: 479.858	Positive charged surface: 335.356	Negative charged surface: 144.502	Volume: 233
Hydrophobic surface: 217.913	Hydrophilic surface: 261.945

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03029795
PUBCHEM-ZINC03636015