MMsINC Database Search


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MMsINC code: MMs02389506

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1ccccc1C=C(c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C19H17N3/c20-16-8-4-14(5-9-16)19(13-18-3-1-2-12-22-18)15-6-10-17(21)11-7-15/h1-13H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.172 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -3.74619	SlogP: 3.65219	Reactive groups: 0

Topological Properties
Globularity: 0.100329	Sterimol/B1: 2.45979	Sterimol/B2: 3.49976	Sterimol/B3: 3.55432
Sterimol/B4: 9.31012	Sterimol/L: 14.8447

Surface and Volume Properties
Accessible surface: 539.9	Positive charged surface: 351.492	Negative charged surface: 188.407	Volume: 293.625
Hydrophobic surface: 410.826	Hydrophilic surface: 129.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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.