MMsINC Database Search


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MMsINC code: MMs03786229

Type: Neutral
Formula: C₇H₇FN-

SMILES:

Fc1cc(ccc1)C[NH-]

InChI:

InChI=1/C7H7FN/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0902 kcal/mol

Physical Properties
Molecular Weight: 124.138 g/mol	logS: -1.36917	SlogP: 1.875	Reactive groups: 0

Topological Properties
Globularity: 0.0558818	Sterimol/B1: 2.37731	Sterimol/B2: 2.43103	Sterimol/B3: 3.06424
Sterimol/B4: 5.04743	Sterimol/L: 9.7461

Surface and Volume Properties
Accessible surface: 301.77	Positive charged surface: 163.275	Negative charged surface: 138.495	Volume: 121.625
Hydrophobic surface: 243.077	Hydrophilic surface: 58.693

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