MMsINC Database Search


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MMsINC code: MMs00081836

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ncccc1)C(C)c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-11(12-7-3-2-4-8-12)14(17)16-13-9-5-6-10-15-13/h2-11H,1H3,(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9347 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.67123	SlogP: 2.8238	Reactive groups: 0

Topological Properties
Globularity: 0.080338	Sterimol/B1: 2.13973	Sterimol/B2: 2.4321	Sterimol/B3: 4.52941
Sterimol/B4: 6.6273	Sterimol/L: 14.2259

Surface and Volume Properties
Accessible surface: 462.481	Positive charged surface: 289.964	Negative charged surface: 172.517	Volume: 232.5
Hydrophobic surface: 397.794	Hydrophilic surface: 64.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.