MMsINC Database Search


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MMsINC code: MMs02507855

Type: Neutral
Formula: C₁₄H₁₁FN₄S

SMILES:

s1c2c(nc1N\N=C(\C)/c1ncccc1)cc(F)cc2

InChI:

InChI=1/C14H11FN4S/c1-9(11-4-2-3-7-16-11)18-19-14-17-12-8-10(15)5-6-13(12)20-14/h2-8H,1H3,(H,17,19)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.358 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -3.78968	SlogP: 3.6665	Reactive groups: 0

Topological Properties
Globularity: 0.00282285	Sterimol/B1: 1.969	Sterimol/B2: 2.19266	Sterimol/B3: 2.51201
Sterimol/B4: 7.07298	Sterimol/L: 16.9367

Surface and Volume Properties
Accessible surface: 509.501	Positive charged surface: 281.446	Negative charged surface: 228.055	Volume: 254.875
Hydrophobic surface: 435.697	Hydrophilic surface: 73.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.