MMsINC Database Search


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MMsINC code: MMs00819441

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC1=CC(=O)CCC1

InChI:

InChI=1/C13H14N2O3/c16-10-5-3-4-9(8-10)14-15-13(18)11-6-1-2-7-12(11)17/h1-2,6-8,14,17H,3-5H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0735 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.88352	SlogP: 1.2635	Reactive groups: 1

Topological Properties
Globularity: 0.0172686	Sterimol/B1: 2.75839	Sterimol/B2: 2.76529	Sterimol/B3: 3.06166
Sterimol/B4: 5.90863	Sterimol/L: 14.4405

Surface and Volume Properties
Accessible surface: 468.335	Positive charged surface: 269.109	Negative charged surface: 199.226	Volume: 229.75
Hydrophobic surface: 325.572	Hydrophilic surface: 142.763

Pharmacophoric Properties
Hydrogen bond donors: 3	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.