MMsINC Database Search


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MMsINC code: MMs00599796

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

N\1c2c(CC/C/1=N\c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)17-15/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.37 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.57139	SlogP: 3.77487	Reactive groups: 0

Topological Properties
Globularity: 0.0903974	Sterimol/B1: 3.56747	Sterimol/B2: 3.6017	Sterimol/B3: 3.70557
Sterimol/B4: 4.29159	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 454.627	Positive charged surface: 272.378	Negative charged surface: 182.249	Volume: 228.625
Hydrophobic surface: 413.146	Hydrophilic surface: 41.481

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.