MMsINC Database Search


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MMsINC code: MMs00048437

Type: Neutral
Formula: C₁₅H₉FN₂

SMILES:

Fc1cccc(C(C#N)c2ccccc2)c1C#N

InChI:

InChI=1/C15H9FN2/c16-15-8-4-7-12(14(15)10-18)13(9-17)11-5-2-1-3-6-11/h1-8,13H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9663 kcal/mol

Physical Properties
Molecular Weight: 236.249 g/mol	logS: -4.08565	SlogP: 3.35287	Reactive groups: 0

Topological Properties
Globularity: 0.208479	Sterimol/B1: 2.097	Sterimol/B2: 3.93826	Sterimol/B3: 5.82497
Sterimol/B4: 6.46456	Sterimol/L: 11.6906

Surface and Volume Properties
Accessible surface: 442.477	Positive charged surface: 193.561	Negative charged surface: 248.916	Volume: 226.375
Hydrophobic surface: 315.754	Hydrophilic surface: 126.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.