MMsINC Database Search


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MMsINC code: MMs00488487

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

O(c1cc(ccc1)C=C(C#N)C#N)c1ccccc1

InChI:

InChI=1/C16H10N2O/c17-11-14(12-18)9-13-5-4-8-16(10-13)19-15-6-2-1-3-7-15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1394 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -4.4113	SlogP: 3.90947	Reactive groups: 0

Topological Properties
Globularity: 0.111787	Sterimol/B1: 3.11917	Sterimol/B2: 4.32915	Sterimol/B3: 4.74135
Sterimol/B4: 5.97155	Sterimol/L: 14.0038

Surface and Volume Properties
Accessible surface: 475.142	Positive charged surface: 242.681	Negative charged surface: 232.46	Volume: 243.75
Hydrophobic surface: 342.455	Hydrophilic surface: 132.687

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.