MMsINC Database Search


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MMsINC code: MMs00483399

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2512 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.17021	SlogP: -1.1954	Reactive groups: 0

Topological Properties
Globularity: 0.13668	Sterimol/B1: 2.45345	Sterimol/B2: 4.45854	Sterimol/B3: 5.15971
Sterimol/B4: 5.38027	Sterimol/L: 13.125

Surface and Volume Properties
Accessible surface: 476.086	Positive charged surface: 321.962	Negative charged surface: 154.124	Volume: 231.75
Hydrophobic surface: 170.34	Hydrophilic surface: 305.746

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.