MMsINC Database Search


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MMsINC code: MMs02574313

Type: Neutral
Formula: C₉H₁₀FN₃S

SMILES:

S\C(=N\N=C\c1cc(F)ccc1)\NC

InChI:

InChI=1/C9H10FN3S/c1-11-9(14)13-12-6-7-3-2-4-8(10)5-7/h2-6H,1H3,(H2,11,13,14)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7036 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.20442	SlogP: 1.6648	Reactive groups: 0

Topological Properties
Globularity: 0.00505515	Sterimol/B1: 2.37457	Sterimol/B2: 2.37543	Sterimol/B3: 4.06808
Sterimol/B4: 4.09345	Sterimol/L: 14.4721

Surface and Volume Properties
Accessible surface: 423.062	Positive charged surface: 247.413	Negative charged surface: 175.649	Volume: 194.625
Hydrophobic surface: 298.9	Hydrophilic surface: 124.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.