MMsINC Database Search


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MMsINC code: MMs03431968

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

s1c2nc(nc(N)c2c(C)c1-c1ccccc1)N

InChI:

InChI=1/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8108 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -5.46308	SlogP: 2.83112	Reactive groups: 0

Topological Properties
Globularity: 0.03694	Sterimol/B1: 2.38265	Sterimol/B2: 2.38805	Sterimol/B3: 3.28049
Sterimol/B4: 6.08633	Sterimol/L: 14.8848

Surface and Volume Properties
Accessible surface: 454.432	Positive charged surface: 261.696	Negative charged surface: 187.051	Volume: 235.5
Hydrophobic surface: 273.473	Hydrophilic surface: 180.959

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.