MMsINC Database Search


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MMsINC code: MMs00753894

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)CC

InChI:

InChI=1/C14H14N2O/c1-2-11-3-5-12(6-4-11)14(17)16-13-7-9-15-10-8-13/h3-10H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2215 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.08587	SlogP: 2.89627	Reactive groups: 0

Topological Properties
Globularity: 0.0325018	Sterimol/B1: 2.22193	Sterimol/B2: 3.65749	Sterimol/B3: 3.79192
Sterimol/B4: 3.83646	Sterimol/L: 15.5791

Surface and Volume Properties
Accessible surface: 465.508	Positive charged surface: 305.194	Negative charged surface: 160.314	Volume: 228.75
Hydrophobic surface: 387.327	Hydrophilic surface: 78.181

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.