MMsINC Database Search


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MMsINC code: MMs00755497

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(cc1)CN\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C16H13FN2O/c17-12-7-5-11(6-8-12)9-18-10-14-13-3-1-2-4-15(13)19-16(14)20/h1-8,10,18H,9H2,(H,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3377 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -3.82135	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.048915	Sterimol/B1: 2.51923	Sterimol/B2: 3.61811	Sterimol/B3: 3.62016
Sterimol/B4: 5.60225	Sterimol/L: 16.616

Surface and Volume Properties
Accessible surface: 506.457	Positive charged surface: 272.726	Negative charged surface: 233.731	Volume: 255.75
Hydrophobic surface: 422.301	Hydrophilic surface: 84.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00755498
CHEMBRIDGE-ZINC03877183