MMsINC Database Search


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MMsINC code: MMs00042126

Type: Neutral
Formula: C₁₀H₁₀FN₃S

SMILES:

S=C1NN=C(N1CC)c1ccc(F)cc1

InChI:

InChI=1/C10H10FN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5537 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.68466	SlogP: 1.6973	Reactive groups: 0

Topological Properties
Globularity: 0.048439	Sterimol/B1: 2.25753	Sterimol/B2: 2.52987	Sterimol/B3: 3.42617
Sterimol/B4: 6.39902	Sterimol/L: 12.9172

Surface and Volume Properties
Accessible surface: 397.081	Positive charged surface: 195.238	Negative charged surface: 201.843	Volume: 198.75
Hydrophobic surface: 243.849	Hydrophilic surface: 153.232

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.