MMsINC Database Search


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MMsINC code: MMs02792038

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O(C)c1ccc(cc1)-c1ccccc1C#N

InChI:

InChI=1/C14H11NO/c1-16-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7207 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -4.21257	SlogP: 3.23388	Reactive groups: 0

Topological Properties
Globularity: 0.0478217	Sterimol/B1: 2.55054	Sterimol/B2: 3.4284	Sterimol/B3: 4.20279
Sterimol/B4: 4.63538	Sterimol/L: 14.2243

Surface and Volume Properties
Accessible surface: 424.566	Positive charged surface: 251.423	Negative charged surface: 169.249	Volume: 215.125
Hydrophobic surface: 353.702	Hydrophilic surface: 70.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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.