MMsINC Database Search


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MMsINC code: MMs00099506

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(N2C(=O)C(NCc3ncccc3)CC2=O)cc1

InChI:

InChI=1/C16H14FN3O2/c17-11-4-6-13(7-5-11)20-15(21)9-14(16(20)22)19-10-12-3-1-2-8-18-12/h1-8,14,19H,9-10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1196 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -2.62365	SlogP: 1.9088	Reactive groups: 0

Topological Properties
Globularity: 0.0440174	Sterimol/B1: 3.34967	Sterimol/B2: 3.48181	Sterimol/B3: 4.58126
Sterimol/B4: 5.0332	Sterimol/L: 16.249

Surface and Volume Properties
Accessible surface: 535.072	Positive charged surface: 308.012	Negative charged surface: 227.06	Volume: 270.5
Hydrophobic surface: 433.938	Hydrophilic surface: 101.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.