MMsINC Database Search


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MMsINC code: MMs00561578

Type: Tautomer
Formula: C₁₄H₁₁FN₄O₃

SMILES:

Fc1ccccc1C1N(C(=O)C(O)=C1C(=O)C)c1nc[nH]n1

InChI:

InChI=1/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,21H,1H3,(H,16,17,18)/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5402 kcal/mol

Physical Properties
Molecular Weight: 302.265 g/mol	logS: -3.42114	SlogP: 1.5283	Reactive groups: 1

Topological Properties
Globularity: 0.238574	Sterimol/B1: 2.44092	Sterimol/B2: 5.10006	Sterimol/B3: 5.45325
Sterimol/B4: 6.07102	Sterimol/L: 12.7744

Surface and Volume Properties
Accessible surface: 472.946	Positive charged surface: 284.913	Negative charged surface: 188.033	Volume: 252.5
Hydrophobic surface: 290.184	Hydrophilic surface: 182.762

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00561577
CHEMBLOCK-ZINC04606998