MMsINC Database Search


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MMsINC code: MMs00093074

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H16N2O/c1-2-12-19-15-11-7-6-10-14(15)18-17(19)16(20)13-8-4-3-5-9-13/h2-11,16,20H,1,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2343 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.56556	SlogP: 3.6659	Reactive groups: 0

Topological Properties
Globularity: 0.164786	Sterimol/B1: 2.097	Sterimol/B2: 3.31306	Sterimol/B3: 4.73905
Sterimol/B4: 7.87663	Sterimol/L: 13.1239

Surface and Volume Properties
Accessible surface: 486.881	Positive charged surface: 273.23	Negative charged surface: 213.65	Volume: 269.375
Hydrophobic surface: 387.719	Hydrophilic surface: 99.162

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.