MMsINC Database Search


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MMsINC code: MMs03653678

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S=C(Nc1ncccc1C)NCC=C

InChI:

InChI=1/C10H13N3S/c1-3-6-12-10(14)13-9-8(2)5-4-7-11-9/h3-5,7H,1,6H2,2H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1021 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.35465	SlogP: 1.86242	Reactive groups: 0

Topological Properties
Globularity: 0.0228955	Sterimol/B1: 1.969	Sterimol/B2: 2.7044	Sterimol/B3: 2.75332
Sterimol/B4: 6.78422	Sterimol/L: 14.2309

Surface and Volume Properties
Accessible surface: 432.665	Positive charged surface: 268.962	Negative charged surface: 163.703	Volume: 207.25
Hydrophobic surface: 283.886	Hydrophilic surface: 148.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.