MMsINC Database Search


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MMsINC code: MMs01339524

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)C(=O)NNC1=CC(=O)CCC1

InChI:

InChI=1/C13H14N2O3/c16-11-6-4-9(5-7-11)13(18)15-14-10-2-1-3-12(17)8-10/h4-8,14,16H,1-3H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.989 kcal/mol

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

Topological Properties
Globularity: 0.0154054	Sterimol/B1: 2.7649	Sterimol/B2: 2.87893	Sterimol/B3: 3.02363
Sterimol/B4: 6.00624	Sterimol/L: 15.0829

Surface and Volume Properties
Accessible surface: 467.58	Positive charged surface: 266.043	Negative charged surface: 201.537	Volume: 228.75
Hydrophobic surface: 312.19	Hydrophilic surface: 155.39

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.