MMsINC Database Search


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MMsINC code: MMs01222228

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H12FN3O2/c17-11-5-7-12(8-6-11)19-15(21)9-20-10-18-14-4-2-1-3-13(14)16(20)22/h1-8,10H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1535 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.27315	SlogP: 2.58	Reactive groups: 0

Topological Properties
Globularity: 0.0937197	Sterimol/B1: 2.77926	Sterimol/B2: 3.10234	Sterimol/B3: 5.16056
Sterimol/B4: 5.19492	Sterimol/L: 16.0186

Surface and Volume Properties
Accessible surface: 516.749	Positive charged surface: 287.997	Negative charged surface: 228.752	Volume: 265.75
Hydrophobic surface: 409.278	Hydrophilic surface: 107.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.