MMsINC Database Search


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MMsINC code: MMs00482772

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C13H17N3O4/c14-10(6-9-4-2-1-3-5-9)13(20)16-7-11(17)15-8-12(18)19/h1-5,10H,6-8,14H2,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.951 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -1.45225	SlogP: -1.12663	Reactive groups: 0

Topological Properties
Globularity: 0.0204019	Sterimol/B1: 2.92146	Sterimol/B2: 3.02975	Sterimol/B3: 3.26962
Sterimol/B4: 5.79545	Sterimol/L: 18.4663

Surface and Volume Properties
Accessible surface: 536.344	Positive charged surface: 331.839	Negative charged surface: 204.506	Volume: 257.875
Hydrophobic surface: 287.007	Hydrophilic surface: 249.337

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.