MMsINC Database Search


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MMsINC code: MMs00836794

Type: Neutral
Formula: C₁₉H₁₄N₃+

SMILES:

[nH+]1c2n(c3c1cccc3)C(=CC(C)=C2C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3577 kcal/mol

Physical Properties
Molecular Weight: 284.342 g/mol	logS: -5.19087	SlogP: 3.47257	Reactive groups: 0

Topological Properties
Globularity: 0.0991831	Sterimol/B1: 2.08157	Sterimol/B2: 3.64798	Sterimol/B3: 3.64896
Sterimol/B4: 9.97385	Sterimol/L: 14.0067

Surface and Volume Properties
Accessible surface: 512.985	Positive charged surface: 298.801	Negative charged surface: 214.184	Volume: 287.75
Hydrophobic surface: 406.049	Hydrophilic surface: 106.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00836795
CHEMDIV-ZINC00186865