MMsINC Database Search


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MMsINC code: MMs00483371

Type: Neutral
Formula: C₉H₁₇N₃O₅

SMILES:

OC(=O)C(NC(=O)C(N)CCCN)CC(O)=O

InChI:

InChI=1/C9H17N3O5/c10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,17)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9946 kcal/mol

Physical Properties
Molecular Weight: 247.251 g/mol	logS: 0.57703	SlogP: -1.9033	Reactive groups: 0

Topological Properties
Globularity: 0.11679	Sterimol/B1: 3.00368	Sterimol/B2: 3.94098	Sterimol/B3: 4.26854
Sterimol/B4: 5.46398	Sterimol/L: 13.8336

Surface and Volume Properties
Accessible surface: 472.583	Positive charged surface: 329.729	Negative charged surface: 142.854	Volume: 222.5
Hydrophobic surface: 149.566	Hydrophilic surface: 323.017

Pharmacophoric Properties
Hydrogen bond donors: 7	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: no related molecules available.