MMsINC Database Search


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MMsINC code: MMs02976753

Type: Neutral
Formula: C₁₅H₁₃FN₂O

SMILES:

Fc1ccc(NC(CC(=O)c2cccnc2)=C)cc1

InChI:

InChI=1/C15H13FN2O/c1-11(18-14-6-4-13(16)5-7-14)9-15(19)12-3-2-8-17-10-12/h2-8,10,18H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6648 kcal/mol

Physical Properties
Molecular Weight: 256.28 g/mol	logS: -2.76113	SlogP: 3.4193	Reactive groups: 1

Topological Properties
Globularity: 0.138045	Sterimol/B1: 2.17286	Sterimol/B2: 2.46459	Sterimol/B3: 4.78
Sterimol/B4: 7.40194	Sterimol/L: 13.5841

Surface and Volume Properties
Accessible surface: 488.068	Positive charged surface: 284.725	Negative charged surface: 203.344	Volume: 244.875
Hydrophobic surface: 395.962	Hydrophilic surface: 92.106

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.