MMsINC Database Search


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MMsINC code: MMs02111353

Type: Neutral
Formula: C₁₀H₁₂FN₃S

SMILES:

S=C(\N=C\N(C)C)Nc1ccc(F)cc1

InChI:

InChI=1/C10H12FN3S/c1-14(2)7-12-10(15)13-9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,15)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9743 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.2305	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.0283921	Sterimol/B1: 2.30405	Sterimol/B2: 2.45856	Sterimol/B3: 3.22103
Sterimol/B4: 5.26096	Sterimol/L: 14.7105

Surface and Volume Properties
Accessible surface: 442.797	Positive charged surface: 297.408	Negative charged surface: 145.389	Volume: 209
Hydrophobic surface: 345.021	Hydrophilic surface: 97.776

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.