MMsINC Database Search


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MMsINC code: MMs00482555

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2412 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.1823	SlogP: -1.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0524801	Sterimol/B1: 2.29537	Sterimol/B2: 2.35884	Sterimol/B3: 4.61505
Sterimol/B4: 5.60806	Sterimol/L: 16.6305

Surface and Volume Properties
Accessible surface: 502.105	Positive charged surface: 350.882	Negative charged surface: 151.223	Volume: 234.25
Hydrophobic surface: 208.478	Hydrophilic surface: 293.627

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.