MMsINC Database Search


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MMsINC code: MMs01251614

Type: Neutral
Formula: C₈H₁₀F₂N+

SMILES:

Fc1cc(ccc1F)C([NH3+])C

InChI:

InChI=1/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6944 kcal/mol

Physical Properties
Molecular Weight: 158.171 g/mol	logS: -1.94258	SlogP: 1.3632	Reactive groups: 0

Topological Properties
Globularity: 0.173027	Sterimol/B1: 2.50124	Sterimol/B2: 3.41058	Sterimol/B3: 4.19794
Sterimol/B4: 4.32221	Sterimol/L: 10.3977

Surface and Volume Properties
Accessible surface: 336.175	Positive charged surface: 204.834	Negative charged surface: 131.342	Volume: 149
Hydrophobic surface: 254.543	Hydrophilic surface: 81.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs01251615
ENAMINE-ZINC02528598