MMsINC Database Search


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MMsINC code: MMs02709994

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

[nH]1c2c(cccc2)c(\C=C(/C#N)\c2ccc(cc2)C#N)c1C

InChI:

InChI=1/C19H13N3/c1-13-18(17-4-2-3-5-19(17)22-13)10-16(12-21)15-8-6-14(11-20)7-9-15/h2-10,22H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9769 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -4.97334	SlogP: 4.41219	Reactive groups: 0

Topological Properties
Globularity: 0.0671356	Sterimol/B1: 2.30603	Sterimol/B2: 3.33033	Sterimol/B3: 4.38535
Sterimol/B4: 7.94239	Sterimol/L: 16.9364

Surface and Volume Properties
Accessible surface: 530.808	Positive charged surface: 264.749	Negative charged surface: 260.523	Volume: 284.5
Hydrophobic surface: 377.457	Hydrophilic surface: 153.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.