MMsINC Database Search


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MMsINC code: MMs01902706

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N

InChI:

InChI=1/C16H14N2O3/c17-15(20)14(10-11-6-8-13(19)9-7-11)18-16(21)12-4-2-1-3-5-12/h1-10,19H,(H2,17,20)(H,18,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3274 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.78689	SlogP: 1.6484	Reactive groups: 1

Topological Properties
Globularity: 0.0908746	Sterimol/B1: 3.18372	Sterimol/B2: 3.27919	Sterimol/B3: 3.87211
Sterimol/B4: 8.20804	Sterimol/L: 13.2744

Surface and Volume Properties
Accessible surface: 503.03	Positive charged surface: 274.634	Negative charged surface: 228.396	Volume: 263.875
Hydrophobic surface: 333.303	Hydrophilic surface: 169.727

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.