MMsINC Database Search


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MMsINC code: MMs03204895

Type: Neutral
Formula: C₁₀H₇BrFN₃O

SMILES:

BrC1=C(NC(=NC1=O)N)c1ccccc1F

InChI:

InChI=1/C10H7BrFN3O/c11-7-8(14-10(13)15-9(7)16)5-3-1-2-4-6(5)12/h1-4H,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9181 kcal/mol

Physical Properties
Molecular Weight: 284.088 g/mol	logS: -4.13457	SlogP: 1.4426	Reactive groups: 0

Topological Properties
Globularity: 0.0832238	Sterimol/B1: 2.097	Sterimol/B2: 3.98158	Sterimol/B3: 4.23002
Sterimol/B4: 4.43467	Sterimol/L: 12.101

Surface and Volume Properties
Accessible surface: 409.657	Positive charged surface: 191.991	Negative charged surface: 217.666	Volume: 205.625
Hydrophobic surface: 252.181	Hydrophilic surface: 157.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.