MMsINC Database Search


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MMsINC code: MMs02496432

Type: Neutral
Formula: C₁₅H₁₁FN₂O

SMILES:

Fc1cc(ccc1)C=1Nc2nc(ccc2C(=O)C=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1348 kcal/mol

Physical Properties
Molecular Weight: 254.264 g/mol	logS: -3.63585	SlogP: 3.17842	Reactive groups: 1

Topological Properties
Globularity: 0.00428657	Sterimol/B1: 2.10356	Sterimol/B2: 2.51223	Sterimol/B3: 2.80609
Sterimol/B4: 6.99203	Sterimol/L: 14.5262

Surface and Volume Properties
Accessible surface: 458.508	Positive charged surface: 239.421	Negative charged surface: 219.088	Volume: 234
Hydrophobic surface: 380.952	Hydrophilic surface: 77.556

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.