MMsINC Database Search


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MMsINC code: MMs02949435

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O3/c1-10-2-4-11(5-3-10)14(19)16-17-15(20)12-6-8-13(18)9-7-12/h2-9,18H,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8067 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.69537	SlogP: 1.77542	Reactive groups: 0

Topological Properties
Globularity: 0.00304856	Sterimol/B1: 2.22929	Sterimol/B2: 2.51612	Sterimol/B3: 3.48996
Sterimol/B4: 4.52481	Sterimol/L: 18.0913

Surface and Volume Properties
Accessible surface: 518.298	Positive charged surface: 273.569	Negative charged surface: 244.729	Volume: 255.375
Hydrophobic surface: 370.191	Hydrophilic surface: 148.107

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.