MMsINC Database Search


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MMsINC code: MMs01615892

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C#N)C1CCCC1

InChI:

InChI=1/C13H14N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3852 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.2772	SlogP: 2.68698	Reactive groups: 0

Topological Properties
Globularity: 0.0433875	Sterimol/B1: 2.58673	Sterimol/B2: 2.72112	Sterimol/B3: 3.46197
Sterimol/B4: 6.65191	Sterimol/L: 13.3702

Surface and Volume Properties
Accessible surface: 447.825	Positive charged surface: 283.79	Negative charged surface: 164.035	Volume: 217.125
Hydrophobic surface: 336.326	Hydrophilic surface: 111.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.