MMsINC Database Search


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MMsINC code: MMs01771854

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

[nH]1c2c(cccc2)c(\C=C/2\c3c(NC\2=C)cccc3)c1C

InChI:

InChI=1/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20-21H,1H2,2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.281 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.75212	SlogP: 4.95612	Reactive groups: 1

Topological Properties
Globularity: 0.119611	Sterimol/B1: 2.15267	Sterimol/B2: 3.44089	Sterimol/B3: 3.84811
Sterimol/B4: 8.25097	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 502.345	Positive charged surface: 300.41	Negative charged surface: 199.381	Volume: 280
Hydrophobic surface: 432.801	Hydrophilic surface: 69.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.