MMsINC Database Search


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MMsINC code: MMs01729177

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1(\N=C/c2ccccc2)c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H14N2/c1-2-8-15(9-3-1)14-20-21-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21/h1-14H/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.187 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -5.42261	SlogP: 4.6767	Reactive groups: 0

Topological Properties
Globularity: 0.281015	Sterimol/B1: 2.48447	Sterimol/B2: 3.70098	Sterimol/B3: 6.19058
Sterimol/B4: 6.75639	Sterimol/L: 12.7077

Surface and Volume Properties
Accessible surface: 481.449	Positive charged surface: 265.534	Negative charged surface: 211.034	Volume: 272.875
Hydrophobic surface: 450.594	Hydrophilic surface: 30.855

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

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Ions/Tautomers related molecules: no related molecules available.