MMsINC Database Search


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MMsINC code: MMs00582848

Type: Neutral
Formula: C₁₆H₁₃FN₈O₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2N=C(NC(=O)c2c1C=1C(=O)NC(=NC=1N)N)N

InChI:

InChI=1/C16H13FN8O2/c17-6-3-1-5(2-4-6)10-7(8-11(18)22-15(19)24-13(8)26)9-12(21-10)23-16(20)25-14(9)27/h1-4H,(H5,18,19,22,24,26)(H4,20,21,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.39185 kcal/mol

Physical Properties
Molecular Weight: 368.332 g/mol	logS: -4.63584	SlogP: -0.4178	Reactive groups: 0

Topological Properties
Globularity: 0.132178	Sterimol/B1: 2.95597	Sterimol/B2: 3.44742	Sterimol/B3: 5.09491
Sterimol/B4: 9.10737	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 561.422	Positive charged surface: 342.544	Negative charged surface: 218.878	Volume: 302.5
Hydrophobic surface: 182.518	Hydrophilic surface: 378.904

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.