MMsINC Database Search


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MMsINC code: MMs00802817

Type: Tautomer
Formula: C₁₆H₁₄N₂

SMILES:

n1cn(cc1-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H14N2/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15/h1-10,12-13H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8126 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.04619	SlogP: 3.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0884134	Sterimol/B1: 2.20916	Sterimol/B2: 3.33908	Sterimol/B3: 5.19623
Sterimol/B4: 5.58651	Sterimol/L: 14.4492

Surface and Volume Properties
Accessible surface: 482.455	Positive charged surface: 281.311	Negative charged surface: 201.144	Volume: 246.625
Hydrophobic surface: 450.205	Hydrophilic surface: 32.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00802816
CHEMBRIDGE-ZINC04846067