MMsINC Database Search


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MMsINC code: MMs01276765

Type: Neutral
Formula: C₁₆H₁₁FN₂O

SMILES:

Fc1ccc(NC(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C16H11FN2O/c17-12-6-8-13(9-7-12)18-16(20)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7573 kcal/mol

Physical Properties
Molecular Weight: 266.275 g/mol	logS: -4.39131	SlogP: 3.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0138337	Sterimol/B1: 2.57026	Sterimol/B2: 2.76218	Sterimol/B3: 3.58198
Sterimol/B4: 4.97787	Sterimol/L: 16.4674

Surface and Volume Properties
Accessible surface: 482.814	Positive charged surface: 248.554	Negative charged surface: 228.852	Volume: 246.625
Hydrophobic surface: 420.962	Hydrophilic surface: 61.852

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