MMsINC Database Search


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MMsINC code: MMs02119155

Type: Neutral
Formula: C₁₅H₁₁FN₂

SMILES:

Fc1ccc(cc1)-c1n(ncc1)-c1ccccc1

InChI:

InChI=1/C15H11FN2/c16-13-8-6-12(7-9-13)15-10-11-17-18(15)14-4-2-1-3-5-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5371 kcal/mol

Physical Properties
Molecular Weight: 238.265 g/mol	logS: -4.22895	SlogP: 3.6784	Reactive groups: 0

Topological Properties
Globularity: 0.0824343	Sterimol/B1: 2.83725	Sterimol/B2: 3.16261	Sterimol/B3: 3.34485
Sterimol/B4: 7.69642	Sterimol/L: 12.0748

Surface and Volume Properties
Accessible surface: 435.492	Positive charged surface: 233.433	Negative charged surface: 202.058	Volume: 228.5
Hydrophobic surface: 415.247	Hydrophilic surface: 20.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.