MMsINC Database Search


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MMsINC code: MMs00599780

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S=C(Nc1ncccc1)NCC(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.997 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.21113	SlogP: 1.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0516634	Sterimol/B1: 2.15533	Sterimol/B2: 3.38874	Sterimol/B3: 4.63911
Sterimol/B4: 4.76821	Sterimol/L: 14.1981

Surface and Volume Properties
Accessible surface: 437.836	Positive charged surface: 275.157	Negative charged surface: 162.679	Volume: 206
Hydrophobic surface: 295.332	Hydrophilic surface: 142.504

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.