MMsINC Database Search


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MMsINC code: MMs00216745

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cc(ccc1C)C)cc(N)cc2

InChI:

InChI=1/C15H14N2O/c1-9-3-4-10(2)12(7-9)15-17-13-8-11(16)5-6-14(13)18-15/h3-8H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0513 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.36927	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.0376272	Sterimol/B1: 2.20994	Sterimol/B2: 2.34037	Sterimol/B3: 3.53884
Sterimol/B4: 6.75322	Sterimol/L: 14.8505

Surface and Volume Properties
Accessible surface: 477.402	Positive charged surface: 295.198	Negative charged surface: 182.204	Volume: 240.25
Hydrophobic surface: 386.868	Hydrophilic surface: 90.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.