MMsINC Database Search


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MMsINC code: MMs02907477

Type: Neutral
Formula: C₁₀H₁₁N₅S

SMILES:

S(CC=C)c1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C10H11N5S/c1-2-6-16-10-14-13-9(15(10)11)8-4-3-5-12-7-8/h2-5,7H,1,6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7154 kcal/mol

Physical Properties
Molecular Weight: 233.299 g/mol	logS: -3.5102	SlogP: 1.332	Reactive groups: 0

Topological Properties
Globularity: 0.0186767	Sterimol/B1: 2.20513	Sterimol/B2: 3.44999	Sterimol/B3: 3.47439
Sterimol/B4: 4.38074	Sterimol/L: 16.2894

Surface and Volume Properties
Accessible surface: 451.351	Positive charged surface: 268.098	Negative charged surface: 183.253	Volume: 215.25
Hydrophobic surface: 251.971	Hydrophilic surface: 199.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.