MMsINC Database Search


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MMsINC code: MMs03313501

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1ccccc1N

InChI:

InChI=1/C15H13NO2/c16-13-7-3-2-6-12(13)15(18)10-9-11-5-1-4-8-14(11)17/h1-10,17H,16H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5513 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32244	SlogP: 2.8705	Reactive groups: 1

Topological Properties
Globularity: 0.0026409	Sterimol/B1: 2.10617	Sterimol/B2: 2.34161	Sterimol/B3: 2.80445
Sterimol/B4: 5.91174	Sterimol/L: 14.7336

Surface and Volume Properties
Accessible surface: 464.539	Positive charged surface: 253.095	Negative charged surface: 211.444	Volume: 235
Hydrophobic surface: 344.488	Hydrophilic surface: 120.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.