MMsINC Database Search


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MMsINC code: MMs02201745

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)CCCNC(=O)c1cccnc1)CC

InChI:

InChI=1/C12H16N2O3/c1-2-17-11(15)6-4-8-14-12(16)10-5-3-7-13-9-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.926 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.09194	SlogP: 1.1547	Reactive groups: 1

Topological Properties
Globularity: 0.0113898	Sterimol/B1: 2.37538	Sterimol/B2: 2.3766	Sterimol/B3: 3.75567
Sterimol/B4: 3.88786	Sterimol/L: 18.1517

Surface and Volume Properties
Accessible surface: 492.695	Positive charged surface: 353.863	Negative charged surface: 138.832	Volume: 231.625
Hydrophobic surface: 372.372	Hydrophilic surface: 120.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.