MMsINC Database Search


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MMsINC code: MMs00265632

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S=C(Nc1ncc(cc1)C)NCC=C

InChI:

InChI=1/C10H13N3S/c1-3-6-11-10(14)13-9-5-4-8(2)7-12-9/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)=49.7653 kcal/mol

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

Topological Properties
Globularity: 0.0198977	Sterimol/B1: 2.70325	Sterimol/B2: 2.86521	Sterimol/B3: 3.24578
Sterimol/B4: 4.77165	Sterimol/L: 15.418

Surface and Volume Properties
Accessible surface: 442.889	Positive charged surface: 276.079	Negative charged surface: 166.81	Volume: 205.25
Hydrophobic surface: 280.913	Hydrophilic surface: 161.976

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.