MMsINC Database Search


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MMsINC code: MMs02006021

Type: Neutral
Formula: C₁₀H₁₂FN₂+

SMILES:

Fc1cc(NC2=[NH+]CCC2)ccc1

InChI:

InChI=1/C10H11FN2/c11-8-3-1-4-9(7-8)13-10-5-2-6-12-10/h1,3-4,7H,2,5-6H2,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2627 kcal/mol

Physical Properties
Molecular Weight: 179.218 g/mol	logS: -2.18486	SlogP: 0.5105	Reactive groups: 0

Topological Properties
Globularity: 0.0466828	Sterimol/B1: 2.45254	Sterimol/B2: 2.99587	Sterimol/B3: 3.37147
Sterimol/B4: 4.97775	Sterimol/L: 12.324

Surface and Volume Properties
Accessible surface: 385.633	Positive charged surface: 264.462	Negative charged surface: 121.171	Volume: 177.125
Hydrophobic surface: 328.477	Hydrophilic surface: 57.156

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