MMsINC Database Search


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MMsINC code: MMs00484026

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C13H17N3O4/c1-7(14)11(17)15-8(2)12(18)16-10-5-3-9(4-6-10)13(19)20/h3-8H,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8807 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.07472	SlogP: 0.1752	Reactive groups: 0

Topological Properties
Globularity: 0.0510157	Sterimol/B1: 2.259	Sterimol/B2: 2.59488	Sterimol/B3: 4.24168
Sterimol/B4: 6.42355	Sterimol/L: 16.8608

Surface and Volume Properties
Accessible surface: 521.584	Positive charged surface: 325.053	Negative charged surface: 196.531	Volume: 261
Hydrophobic surface: 262.761	Hydrophilic surface: 258.823

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.