MMsINC Database Search


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MMsINC code: MMs00484106

Type: Neutral
Formula: C₈H₁₃N₃O₆

SMILES:

OC(=O)CC(NC(=O)CN)C(=O)NCC(O)=O

InChI:

InChI=1/C8H13N3O6/c9-2-5(12)11-4(1-6(13)14)8(17)10-3-7(15)16/h4H,1-3,9H2,(H,10,17)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7505 kcal/mol

Physical Properties
Molecular Weight: 247.207 g/mol	logS: 0.49936	SlogP: -2.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0587048	Sterimol/B1: 2.57387	Sterimol/B2: 3.51759	Sterimol/B3: 4.22909
Sterimol/B4: 6.18127	Sterimol/L: 14.0999

Surface and Volume Properties
Accessible surface: 457.212	Positive charged surface: 301.388	Negative charged surface: 155.823	Volume: 206.625
Hydrophobic surface: 124.096	Hydrophilic surface: 333.116

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

MMs00484107
BACHEM-ZINC02561006