MMsINC Database Search


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MMsINC code: MMs02082567

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OCCNC(=O)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H15N3O4/c1-8(17)14-9-2-4-10(5-3-9)15-12(19)11(18)13-6-7-16/h2-5,16H,6-7H2,1H3,(H,13,18)(H,14,17)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5603 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -1.76645	SlogP: -0.308	Reactive groups: 0

Topological Properties
Globularity: 0.0224556	Sterimol/B1: 2.51283	Sterimol/B2: 2.80916	Sterimol/B3: 3.28358
Sterimol/B4: 5.58104	Sterimol/L: 17.6875

Surface and Volume Properties
Accessible surface: 514.304	Positive charged surface: 342.302	Negative charged surface: 172.003	Volume: 244.5
Hydrophobic surface: 313.081	Hydrophilic surface: 201.223

Pharmacophoric Properties
Hydrogen bond donors: 4	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.