MMsINC Database Search


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MMsINC code: MMs00376878

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)C(=O)NC(C)C

InChI:

InChI=1/C13H17N3O4/c1-8(2)14-12(18)13(19)16-15-11(17)9-5-4-6-10(7-9)20-3/h4-8H,1-3H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9332 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.69287	SlogP: -0.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0161024	Sterimol/B1: 2.20689	Sterimol/B2: 2.97035	Sterimol/B3: 4.29027
Sterimol/B4: 5.04579	Sterimol/L: 19.125

Surface and Volume Properties
Accessible surface: 544.928	Positive charged surface: 350.127	Negative charged surface: 194.801	Volume: 263
Hydrophobic surface: 339.068	Hydrophilic surface: 205.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.