MMsINC Database Search


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MMsINC code: MMs03217274

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

Nc1ccc(cc1)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C15H12N2/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17)10-8-13/h1-10H,17H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0538 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.33087	SlogP: 3.31088	Reactive groups: 0

Topological Properties
Globularity: 2.82141e-07	Sterimol/B1: 2.09737	Sterimol/B2: 2.10334	Sterimol/B3: 2.48952
Sterimol/B4: 5.30738	Sterimol/L: 17.0348

Surface and Volume Properties
Accessible surface: 465.937	Positive charged surface: 245.29	Negative charged surface: 220.647	Volume: 231.125
Hydrophobic surface: 326.009	Hydrophilic surface: 139.928

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.