MMsINC Database Search


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MMsINC code: MMs02351037

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)C(=C)c1cccnc1

InChI:

InChI=1/C15H12N2/c1-11(12-5-4-8-16-9-12)14-10-17-15-7-3-2-6-13(14)15/h2-10,17H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3955 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -2.97737	SlogP: 3.44169	Reactive groups: 0

Topological Properties
Globularity: 0.152388	Sterimol/B1: 2.10728	Sterimol/B2: 4.09097	Sterimol/B3: 4.59524
Sterimol/B4: 5.80048	Sterimol/L: 13.1773

Surface and Volume Properties
Accessible surface: 443.627	Positive charged surface: 266.718	Negative charged surface: 172.697	Volume: 229.375
Hydrophobic surface: 355.389	Hydrophilic surface: 88.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.