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MMsINC code: MMs03795425

Type: Ionized
Formula: C₁₆H₁₂F₂N₅O-

SMILES:

Fc1ccccc1NC(=O)C(Cc1ccc(F)cc1)c1nnn[n-]1

InChI:

InChI=1/C16H13F2N5O/c17-11-7-5-10(6-8-11)9-12(15-20-22-23-21-15)16(24)19-14-4-2-1-3-13(14)18/h1-8,12H,9H2,(H2,19,20,21,22,23,24)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1689 kcal/mol

Physical Properties
Molecular Weight: 328.302 g/mol	logS: -3.51702	SlogP: 2.07197	Reactive groups: 0

Topological Properties
Globularity: 0.0755842	Sterimol/B1: 2.53187	Sterimol/B2: 2.9198	Sterimol/B3: 4.22143
Sterimol/B4: 6.68174	Sterimol/L: 16.9187

Surface and Volume Properties
Accessible surface: 540.505	Positive charged surface: 222.952	Negative charged surface: 317.553	Volume: 285.25
Hydrophobic surface: 416.489	Hydrophilic surface: 124.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03795424
PUBCHEM-ZINC06557532