MMsINC Database Search


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MMsINC code: MMs00910868

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1ccc(cc1)C#N

InChI:

InChI=1/C15H14N2O2/c16-9-10-5-7-11(8-6-10)17-14(18)12-3-1-2-4-13(12)15(17)19/h5-8,12-13H,1-4H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8775 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.46384	SlogP: 2.23788	Reactive groups: 0

Topological Properties
Globularity: 0.030092	Sterimol/B1: 2.80878	Sterimol/B2: 2.86366	Sterimol/B3: 2.93293
Sterimol/B4: 5.22396	Sterimol/L: 15.6221

Surface and Volume Properties
Accessible surface: 457.376	Positive charged surface: 271.686	Negative charged surface: 185.69	Volume: 240.875
Hydrophobic surface: 318.225	Hydrophilic surface: 139.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.