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MMsINC code: MMs03795424

Type: Neutral
Formula: C₁₆H₁₃F₂N₅O

SMILES:

Fc1ccccc1NC(=O)C(Cc1ccc(F)cc1)c1[nH]nnn1

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,(H,19,24)(H,20,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2511 kcal/mol

Physical Properties
Molecular Weight: 329.31 g/mol	logS: -3.49263	SlogP: 2.44287	Reactive groups: 0

Topological Properties
Globularity: 0.0495689	Sterimol/B1: 2.435	Sterimol/B2: 2.7737	Sterimol/B3: 3.38971
Sterimol/B4: 6.78888	Sterimol/L: 16.74

Surface and Volume Properties
Accessible surface: 526.222	Positive charged surface: 244.045	Negative charged surface: 252.525	Volume: 282.75
Hydrophobic surface: 432.451	Hydrophilic surface: 93.771

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03795425
PUBCHEM-ZINC06557532