MMsINC Database Search


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MMsINC code: MMs01531219

Type: Neutral
Formula: C₁₇H₁₁NO₂

SMILES:

O1C\C(=C\c2ccc(cc2)C#N)\C(=O)c2c1cccc2

InChI:

InChI=1/C17H11NO2/c18-10-13-7-5-12(6-8-13)9-14-11-20-16-4-2-1-3-15(16)17(14)19/h1-9H,11H2/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2944 kcal/mol

Physical Properties
Molecular Weight: 261.28 g/mol	logS: -4.52325	SlogP: 3.21698	Reactive groups: 1

Topological Properties
Globularity: 0.0495526	Sterimol/B1: 2.93781	Sterimol/B2: 3.19541	Sterimol/B3: 3.8734
Sterimol/B4: 4.29273	Sterimol/L: 16.483

Surface and Volume Properties
Accessible surface: 483.507	Positive charged surface: 248.984	Negative charged surface: 234.523	Volume: 253.625
Hydrophobic surface: 349.022	Hydrophilic surface: 134.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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.