MMsINC Database Search


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MMsINC code: MMs00601237

Type: Neutral
Formula: C₁₆H₁₀N₂

SMILES:

N#C\C(=C(\C#N)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C16H10N2/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10H/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3233 kcal/mol

Physical Properties
Molecular Weight: 230.27 g/mol	logS: -4.40608	SlogP: 3.64457	Reactive groups: 0

Topological Properties
Globularity: 0.263886	Sterimol/B1: 2.42177	Sterimol/B2: 3.2615	Sterimol/B3: 4.14187
Sterimol/B4: 7.84682	Sterimol/L: 10.5359

Surface and Volume Properties
Accessible surface: 453.187	Positive charged surface: 226.301	Negative charged surface: 226.886	Volume: 238.625
Hydrophobic surface: 318.794	Hydrophilic surface: 134.393

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.