MMsINC Database Search


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MMsINC code: MMs00165639

Type: Tautomer
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1c2c(nc1Cc1ccccc1)cc1c(c2)cccc1

InChI:

InChI=1/C18H14N2/c1-2-6-13(7-3-1)10-18-19-16-11-14-8-4-5-9-15(14)12-17(16)20-18/h1-9,11-12H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0214 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.31721	SlogP: 4.30687	Reactive groups: 0

Topological Properties
Globularity: 0.0696953	Sterimol/B1: 2.94877	Sterimol/B2: 3.07653	Sterimol/B3: 4.89761
Sterimol/B4: 5.30265	Sterimol/L: 15.288

Surface and Volume Properties
Accessible surface: 507.356	Positive charged surface: 286.772	Negative charged surface: 209.328	Volume: 263.875
Hydrophobic surface: 468.286	Hydrophilic surface: 39.07

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:

MMs00165638
ASINEX-ZINC00793074