MMsINC Database Search


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MMsINC code: MMs01751673

Type: Neutral
Formula: C₁₄H₁₃FN₃+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC#N

InChI:

InChI=1/C14H13FN3/c15-12-5-3-11(4-6-12)13-10-17(9-7-16)14-2-1-8-18(13)14/h3-6,10H,1-2,8-9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2813 kcal/mol

Physical Properties
Molecular Weight: 242.277 g/mol	logS: -3.03772	SlogP: 2.58425	Reactive groups: 0

Topological Properties
Globularity: 0.0480345	Sterimol/B1: 2.71366	Sterimol/B2: 3.31409	Sterimol/B3: 3.944
Sterimol/B4: 6.25554	Sterimol/L: 13.0461

Surface and Volume Properties
Accessible surface: 453.789	Positive charged surface: 286.439	Negative charged surface: 167.35	Volume: 234.375
Hydrophobic surface: 339.348	Hydrophilic surface: 114.441

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