MMsINC Database Search


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MMsINC code: MMs02006023

Type: Neutral
Formula: C₁₀H₁₂FN₂+

SMILES:

Fc1ccccc1NC1=[NH+]CCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3393 kcal/mol

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

Topological Properties
Globularity: 0.042561	Sterimol/B1: 2.52971	Sterimol/B2: 2.74817	Sterimol/B3: 3.05914
Sterimol/B4: 5.46745	Sterimol/L: 12.3524

Surface and Volume Properties
Accessible surface: 385.669	Positive charged surface: 265.998	Negative charged surface: 119.671	Volume: 176.5
Hydrophobic surface: 327.76	Hydrophilic surface: 57.909

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.