MMsINC Database Search


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MMsINC code: MMs00059444

Type: Neutral
Formula: C₁₆H₁₃FN₄

SMILES:

Fc1cnc(nc1Nc1ccccc1)Nc1ccccc1

InChI:

InChI=1/C16H13FN4/c17-14-11-18-16(20-13-9-5-2-6-10-13)21-15(14)19-12-7-3-1-4-8-12/h1-11H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7286 kcal/mol

Physical Properties
Molecular Weight: 280.306 g/mol	logS: -4.73636	SlogP: 4.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0309425	Sterimol/B1: 2.42266	Sterimol/B2: 2.67793	Sterimol/B3: 2.95511
Sterimol/B4: 7.47422	Sterimol/L: 15.7677

Surface and Volume Properties
Accessible surface: 508.639	Positive charged surface: 301.195	Negative charged surface: 207.444	Volume: 263.125
Hydrophobic surface: 451.845	Hydrophilic surface: 56.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.