MMsINC Database Search


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MMsINC code: MMs03927246

Type: Neutral
Formula: C₈H₁₅N₃O₅

SMILES:

OC(=O)C(NC(=O)C(N)CO)CCC(=O)N

InChI:

InChI=1/C8H15N3O5/c9-4(3-12)7(14)11-5(8(15)16)1-2-6(10)13/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2733 kcal/mol

Physical Properties
Molecular Weight: 233.224 g/mol	logS: 0.38998	SlogP: -2.8591	Reactive groups: 0

Topological Properties
Globularity: 0.0756537	Sterimol/B1: 2.68409	Sterimol/B2: 3.28586	Sterimol/B3: 5.14489
Sterimol/B4: 5.37996	Sterimol/L: 11.9956

Surface and Volume Properties
Accessible surface: 448.526	Positive charged surface: 305.681	Negative charged surface: 142.845	Volume: 205.5
Hydrophobic surface: 110.588	Hydrophilic surface: 337.938

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