MMsINC Database Search


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MMsINC code: MMs01235579

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

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

InChI:

InChI=1/C16H12N2O2/c17-11-13(16(18)19)9-12-5-4-8-15(10-12)20-14-6-2-1-3-7-14/h1-10H,(H2,18,19)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8089 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.31249	SlogP: 2.87118	Reactive groups: 1

Topological Properties
Globularity: 0.0902648	Sterimol/B1: 3.102	Sterimol/B2: 3.1382	Sterimol/B3: 4.73706
Sterimol/B4: 7.02297	Sterimol/L: 13.949

Surface and Volume Properties
Accessible surface: 489.027	Positive charged surface: 266.588	Negative charged surface: 222.438	Volume: 257
Hydrophobic surface: 339.312	Hydrophilic surface: 149.715

Pharmacophoric Properties
Hydrogen bond donors: 1	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.