MMsINC Database Search


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MMsINC code: MMs02212093

Type: Neutral
Formula: C₁₆H₁₂FN₃

SMILES:

Fc1ccccc1\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H12FN3/c17-14-8-2-1-5-13(14)11-19-20-15-9-3-6-12-7-4-10-18-16(12)15/h1-11,20H/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3342 kcal/mol

Physical Properties
Molecular Weight: 265.291 g/mol	logS: -3.89043	SlogP: 3.8199	Reactive groups: 0

Topological Properties
Globularity: 1.22489e-06	Sterimol/B1: 2.10184	Sterimol/B2: 2.10548	Sterimol/B3: 3.74853
Sterimol/B4: 5.87517	Sterimol/L: 16.2443

Surface and Volume Properties
Accessible surface: 496.463	Positive charged surface: 292.629	Negative charged surface: 198.299	Volume: 253.25
Hydrophobic surface: 442.98	Hydrophilic surface: 53.483

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.