MMsINC Database Search


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MMsINC code: MMs01873863

Type: Neutral
Formula: C₁₉H₁₃FN₂

SMILES:

Fc1ccc(cc1)\C=C\c1nccc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H13FN2/c20-14-8-5-13(6-9-14)7-10-18-19-16(11-12-21-18)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2308 kcal/mol

Physical Properties
Molecular Weight: 288.325 g/mol	logS: -4.9585	SlogP: 5.0256	Reactive groups: 0

Topological Properties
Globularity: 3.18409e-07	Sterimol/B1: 2.09899	Sterimol/B2: 2.10205	Sterimol/B3: 3.88048
Sterimol/B4: 6.50265	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 532.911	Positive charged surface: 270.98	Negative charged surface: 251.074	Volume: 280.75
Hydrophobic surface: 504.982	Hydrophilic surface: 27.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.