MMsINC Database Search


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MMsINC code: MMs02803404

Type: Neutral
Formula: C₁₁H₁₂N₄S

SMILES:

s1cc(nc1NN=C(C)C)-c1ncccc1

InChI:

InChI=1/C11H12N4S/c1-8(2)14-15-11-13-10(7-16-11)9-5-3-4-6-12-9/h3-7H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9026 kcal/mol

Physical Properties
Molecular Weight: 232.311 g/mol	logS: -2.12974	SlogP: 3.0128	Reactive groups: 0

Topological Properties
Globularity: 0.00678971	Sterimol/B1: 2.37336	Sterimol/B2: 2.51182	Sterimol/B3: 2.5834
Sterimol/B4: 6.00781	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 471.282	Positive charged surface: 283.125	Negative charged surface: 188.157	Volume: 221.75
Hydrophobic surface: 409.76	Hydrophilic surface: 61.522

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.