MMsINC Database Search


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MMsINC code: MMs00068739

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C=C(C#N)C#N

InChI:

InChI=1/C17H12N2O/c18-11-16(12-19)9-15-7-4-8-17(10-15)20-13-14-5-2-1-3-6-14/h1-10H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.447 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.44687	SlogP: 3.96257	Reactive groups: 0

Topological Properties
Globularity: 0.0679122	Sterimol/B1: 3.57188	Sterimol/B2: 3.74699	Sterimol/B3: 4.10948
Sterimol/B4: 6.25911	Sterimol/L: 15.8666

Surface and Volume Properties
Accessible surface: 525.86	Positive charged surface: 267.437	Negative charged surface: 258.424	Volume: 263.5
Hydrophobic surface: 376.626	Hydrophilic surface: 149.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.