MMsINC Database Search


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MMsINC code: MMs01228393

Type: Tautomer
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1c2c(nc1Cc1c3c(ccc1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9057 kcal/mol

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

Topological Properties
Globularity: 0.126995	Sterimol/B1: 2.39301	Sterimol/B2: 3.72306	Sterimol/B3: 3.75717
Sterimol/B4: 6.94127	Sterimol/L: 13.7949

Surface and Volume Properties
Accessible surface: 492.66	Positive charged surface: 281.395	Negative charged surface: 201.885	Volume: 260.125
Hydrophobic surface: 459.912	Hydrophilic surface: 32.748

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:

MMs01228392
ENAMINE-ZINC00323035