MMsINC Database Search


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MMsINC code: MMs02477986

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3154 kcal/mol

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

Topological Properties
Globularity: 0.00137459	Sterimol/B1: 2.13602	Sterimol/B2: 2.1787	Sterimol/B3: 2.56066
Sterimol/B4: 6.22827	Sterimol/L: 15.7028

Surface and Volume Properties
Accessible surface: 474.841	Positive charged surface: 256.539	Negative charged surface: 218.302	Volume: 235.5
Hydrophobic surface: 334.291	Hydrophilic surface: 140.55

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.