MMsINC Database Search


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MMsINC code: MMs00482294

Type: Neutral
Formula: C₉H₁₅N₃O₆

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CCC(O)=O

InChI:

InChI=1/C9H15N3O6/c10-3-6(13)11-4-7(14)12-5(9(17)18)1-2-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8716 kcal/mol

Physical Properties
Molecular Weight: 261.234 g/mol	logS: 0.29759	SlogP: -2.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0419816	Sterimol/B1: 2.99	Sterimol/B2: 3.11073	Sterimol/B3: 5.18167
Sterimol/B4: 5.21837	Sterimol/L: 15.6231

Surface and Volume Properties
Accessible surface: 491.862	Positive charged surface: 331.78	Negative charged surface: 160.082	Volume: 222.125
Hydrophobic surface: 148.978	Hydrophilic surface: 342.884

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00482295
BACHEM-ZINC01576189