MMsINC Database Search


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MMsINC code: MMs02053666

Type: Neutral
Formula: C₉H₁₀FN₃S

SMILES:

S\C(=N\N=C/c1ccccc1F)\NC

InChI:

InChI=1/C9H10FN3S/c1-11-9(14)13-12-6-7-4-2-3-5-8(7)10/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)=53.927 kcal/mol

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

Topological Properties
Globularity: 0.0172422	Sterimol/B1: 2.27306	Sterimol/B2: 2.67815	Sterimol/B3: 3.16251
Sterimol/B4: 5.32784	Sterimol/L: 12.6782

Surface and Volume Properties
Accessible surface: 413.704	Positive charged surface: 256.061	Negative charged surface: 157.644	Volume: 191
Hydrophobic surface: 299.108	Hydrophilic surface: 114.596

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.