MMsINC Database Search


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MMsINC code: MMs02670161

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂

SMILES:

Fc1cc(N2NC(=O)/C(=C/c3ccccc3)/C2=O)ccc1

InChI:

InChI=1/C16H11FN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9813 kcal/mol

Physical Properties
Molecular Weight: 282.274 g/mol	logS: -4.4926	SlogP: 2.2871	Reactive groups: 0

Topological Properties
Globularity: 0.0293694	Sterimol/B1: 2.85532	Sterimol/B2: 2.90523	Sterimol/B3: 3.16689
Sterimol/B4: 7.54507	Sterimol/L: 14.5613

Surface and Volume Properties
Accessible surface: 482.154	Positive charged surface: 241.338	Negative charged surface: 240.817	Volume: 253.5
Hydrophobic surface: 393.433	Hydrophilic surface: 88.721

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.