MMsINC Database Search


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MMsINC code: MMs00445335

Type: Ionized
Formula: C₁₁H₁₄FN₂O+

SMILES:

Fc1cc(NC(=O)C2[NH2+]CCC2)ccc1

InChI:

InChI=1/C11H13FN2O/c12-8-3-1-4-9(7-8)14-11(15)10-5-2-6-13-10/h1,3-4,7,10,13H,2,5-6H2,(H,14,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4671 kcal/mol

Physical Properties
Molecular Weight: 209.244 g/mol	logS: -2.17688	SlogP: 0.49	Reactive groups: 0

Topological Properties
Globularity: 0.0673468	Sterimol/B1: 2.4997	Sterimol/B2: 3.03533	Sterimol/B3: 3.52374
Sterimol/B4: 5.10564	Sterimol/L: 13.4375

Surface and Volume Properties
Accessible surface: 420.913	Positive charged surface: 280.877	Negative charged surface: 140.036	Volume: 200.375
Hydrophobic surface: 340.121	Hydrophilic surface: 80.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00445334
ASINEX-ZINC06681862