MMsINC Database Search


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MMsINC code: MMs02702803

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

Oc1ccc(NC(=O)\C(=C/C=C/c2ccccc2)\C#N)cc1

InChI:

InChI=1/C18H14N2O2/c19-13-15(8-4-7-14-5-2-1-3-6-14)18(22)20-16-9-11-17(21)12-10-16/h1-12,21H,(H,20,22)/b7-4+,15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8617 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.01842	SlogP: 3.49408	Reactive groups: 0

Topological Properties
Globularity: 0.0144162	Sterimol/B1: 2.52547	Sterimol/B2: 2.68021	Sterimol/B3: 2.80005
Sterimol/B4: 9.31554	Sterimol/L: 15.9128

Surface and Volume Properties
Accessible surface: 556.477	Positive charged surface: 286.547	Negative charged surface: 269.93	Volume: 285.5
Hydrophobic surface: 403.617	Hydrophilic surface: 152.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.