MMsINC Database Search


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MMsINC code: MMs00068831

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1cc(ccc1)C(=O)NNC(=O)c1ccccc1C

InChI:

InChI=1/C15H14N2O3/c1-10-5-2-3-8-13(10)15(20)17-16-14(19)11-6-4-7-12(18)9-11/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)=87.2339 kcal/mol

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

Topological Properties
Globularity: 0.00374813	Sterimol/B1: 1.97486	Sterimol/B2: 2.21072	Sterimol/B3: 2.50072
Sterimol/B4: 6.78517	Sterimol/L: 16.4545

Surface and Volume Properties
Accessible surface: 501.455	Positive charged surface: 276.183	Negative charged surface: 225.272	Volume: 256.5
Hydrophobic surface: 367.672	Hydrophilic surface: 133.783

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.