MMsINC Database Search


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MMsINC code: MMs00053750

Type: Neutral
Formula: C₈H₈FN₂+

SMILES:

Fc1ccc(cc1)C([NH3+])C#N

InChI:

InChI=1/C8H7FN2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8H,11H2/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4804 kcal/mol

Physical Properties
Molecular Weight: 151.164 g/mol	logS: -1.69776	SlogP: 0.727784	Reactive groups: 0

Topological Properties
Globularity: 0.156581	Sterimol/B1: 2.48976	Sterimol/B2: 3.27208	Sterimol/B3: 3.71511
Sterimol/B4: 5.0106	Sterimol/L: 10.1942

Surface and Volume Properties
Accessible surface: 338.128	Positive charged surface: 187.63	Negative charged surface: 150.498	Volume: 147.125
Hydrophobic surface: 202.488	Hydrophilic surface: 135.64

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

MMs00053751
APOLLO-ZINC02560115