MMsINC Database Search


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MMsINC code: MMs01344643

Type: Neutral
Formula: C₁₂H₁₃N₃O₅

SMILES:

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

InChI:

InChI=1/C12H13N3O5/c1-7(16)14-9-4-2-8(3-5-9)11(18)20-6-10(17)15-12(13)19/h2-5H,6H2,1H3,(H,14,16)(H3,13,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9174 kcal/mol

Physical Properties
Molecular Weight: 279.252 g/mol	logS: -2.48315	SlogP: -0.0033	Reactive groups: 0

Topological Properties
Globularity: 0.00701772	Sterimol/B1: 2.54405	Sterimol/B2: 2.54868	Sterimol/B3: 2.64818
Sterimol/B4: 6.07988	Sterimol/L: 18.124

Surface and Volume Properties
Accessible surface: 516.274	Positive charged surface: 319.292	Negative charged surface: 196.982	Volume: 242.625
Hydrophobic surface: 257.465	Hydrophilic surface: 258.809

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.