MMsINC Database Search


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MMsINC code: MMs00066775

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O1C(=N\C(=C/C=C/c2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18-16(13-7-10-14-8-3-1-4-9-14)19-17(21-18)15-11-5-2-6-12-15/h1-13H/b10-7+,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5771 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -5.87628	SlogP: 3.5873	Reactive groups: 0

Topological Properties
Globularity: 3.15748e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10341	Sterimol/B3: 2.91232
Sterimol/B4: 7.9712	Sterimol/L: 17.1005

Surface and Volume Properties
Accessible surface: 542.45	Positive charged surface: 271.552	Negative charged surface: 270.898	Volume: 272.25
Hydrophobic surface: 459.813	Hydrophilic surface: 82.637

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.