MMsINC Database Search


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MMsINC code: MMs02224729

Type: Tautomer
Formula: C₁₆H₁₄N₂

SMILES:

n1c(cc2c(cccc2)c1N)-c1ccccc1C

InChI:

InChI=1/C16H14N2/c1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16(17)18-15/h2-10H,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1586 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.90586	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.00605913	Sterimol/B1: 2.09346	Sterimol/B2: 2.48557	Sterimol/B3: 2.68632
Sterimol/B4: 6.57003	Sterimol/L: 14.2353

Surface and Volume Properties
Accessible surface: 447.069	Positive charged surface: 247.62	Negative charged surface: 183.142	Volume: 239.375
Hydrophobic surface: 378.958	Hydrophilic surface: 68.111

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

search links for this molecule:

Parent related molecule:

MMs02224728
NCID-ZINC01562855