MMsINC Database Search


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MMsINC code: MMs00076914

Type: Tautomer
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1699 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.43933	SlogP: 3.15367	Reactive groups: 0

Topological Properties
Globularity: 0.108088	Sterimol/B1: 2.88003	Sterimol/B2: 3.3274	Sterimol/B3: 4.62944
Sterimol/B4: 4.76629	Sterimol/L: 13.3256

Surface and Volume Properties
Accessible surface: 439.257	Positive charged surface: 258.484	Negative charged surface: 180.773	Volume: 214.5
Hydrophobic surface: 400.005	Hydrophilic surface: 39.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00076913
ASINEX-ZINC00113392