MMsINC Database Search


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MMsINC code: MMs02210627

Type: Neutral
Formula: C₁₃H₉FN₆O₃

SMILES:

Fc1cc\2c(NC(=O)/C/2=N\NC(=O)C2=NNC(=O)C(N)=C2)cc1

InChI:

InChI=1/C13H9FN6O3/c14-5-1-2-8-6(3-5)10(13(23)16-8)18-20-12(22)9-4-7(15)11(21)19-17-9/h1-4H,(H2,15,17)(H,19,21)(H,20,22)(H,16,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.71 kcal/mol

Physical Properties
Molecular Weight: 316.252 g/mol	logS: -3.83714	SlogP: -1.0735	Reactive groups: 0

Topological Properties
Globularity: 0.00187424	Sterimol/B1: 2.12834	Sterimol/B2: 2.35241	Sterimol/B3: 2.75704
Sterimol/B4: 7.51359	Sterimol/L: 15.5312

Surface and Volume Properties
Accessible surface: 504.273	Positive charged surface: 262.541	Negative charged surface: 241.732	Volume: 252.375
Hydrophobic surface: 194.379	Hydrophilic surface: 309.894

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.