MMsINC Database Search


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MMsINC code: MMs02126921

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(N2C(=Nc3c(cc(cc3)C)C2=O)C)cc1

InChI:

InChI=1/C16H13FN2O/c1-10-3-8-15-14(9-10)16(20)19(11(2)18-15)13-6-4-12(17)5-7-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8285 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -4.68558	SlogP: 3.84442	Reactive groups: 0

Topological Properties
Globularity: 0.0684854	Sterimol/B1: 2.41971	Sterimol/B2: 3.6085	Sterimol/B3: 3.63958
Sterimol/B4: 6.33378	Sterimol/L: 15.0039

Surface and Volume Properties
Accessible surface: 476.526	Positive charged surface: 262.966	Negative charged surface: 213.56	Volume: 254
Hydrophobic surface: 431.399	Hydrophilic surface: 45.127

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.