MMsINC Database Search


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MMsINC code: MMs01424220

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)NC(C)C

InChI:

InChI=1/C13H17N3O4/c1-8(2)15-11(17)7-20-12(18)9-3-5-10(6-4-9)16-13(14)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H3,14,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8327 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.7429	SlogP: 0.8586	Reactive groups: 0

Topological Properties
Globularity: 0.0196188	Sterimol/B1: 2.42847	Sterimol/B2: 3.85619	Sterimol/B3: 4.08047
Sterimol/B4: 4.09611	Sterimol/L: 18.8217

Surface and Volume Properties
Accessible surface: 542.12	Positive charged surface: 356.382	Negative charged surface: 185.738	Volume: 260.875
Hydrophobic surface: 290.441	Hydrophilic surface: 251.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.