MMsINC Database Search


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MMsINC code: MMs02271090

Type: Neutral
Formula: C₁₅H₁₁FN₂O

SMILES:

Fc1ccccc1N1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C15H11FN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2718 kcal/mol

Physical Properties
Molecular Weight: 254.264 g/mol	logS: -4.21166	SlogP: 3.536	Reactive groups: 0

Topological Properties
Globularity: 0.0898728	Sterimol/B1: 2.44923	Sterimol/B2: 3.62013	Sterimol/B3: 3.87321
Sterimol/B4: 6.60132	Sterimol/L: 14.1567

Surface and Volume Properties
Accessible surface: 449.341	Positive charged surface: 234.929	Negative charged surface: 214.413	Volume: 235.125
Hydrophobic surface: 407.224	Hydrophilic surface: 42.117

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.