MMsINC Database Search


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MMsINC code: MMs00482463

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7161 kcal/mol

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

Topological Properties
Globularity: 0.0835859	Sterimol/B1: 2.54402	Sterimol/B2: 3.297	Sterimol/B3: 3.79774
Sterimol/B4: 9.25691	Sterimol/L: 14.5299

Surface and Volume Properties
Accessible surface: 529.115	Positive charged surface: 338.575	Negative charged surface: 190.54	Volume: 260.625
Hydrophobic surface: 289.332	Hydrophilic surface: 239.783

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.