MMsINC Database Search


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MMsINC code: MMs00755498

Type: Tautomer
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)=76.5019 kcal/mol

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

Topological Properties
Globularity: 0.069593	Sterimol/B1: 2.55878	Sterimol/B2: 3.66141	Sterimol/B3: 3.70979
Sterimol/B4: 7.46424	Sterimol/L: 13.9922

Surface and Volume Properties
Accessible surface: 495.456	Positive charged surface: 266.662	Negative charged surface: 228.794	Volume: 253.125
Hydrophobic surface: 406.469	Hydrophilic surface: 88.987

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

search links for this molecule:

Parent related molecule:

MMs00755497
CHEMBRIDGE-ZINC03877183