MMsINC Database Search


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MMsINC code: MMs00094259

Type: Neutral
Formula: C₁₆H₁₀N₂

SMILES:

N#Cc1ccc(cc1)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C16H10N2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h1-10H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2703 kcal/mol

Physical Properties
Molecular Weight: 230.27 g/mol	logS: -4.96092	SlogP: 3.60037	Reactive groups: 0

Topological Properties
Globularity: 2.62266e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10279	Sterimol/B3: 2.49085
Sterimol/B4: 5.29185	Sterimol/L: 18.1854

Surface and Volume Properties
Accessible surface: 478.31	Positive charged surface: 221.565	Negative charged surface: 256.745	Volume: 240.625
Hydrophobic surface: 322.666	Hydrophilic surface: 155.644

Pharmacophoric Properties
Hydrogen bond donors: 0	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.