MMsINC Database Search


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MMsINC code: MMs02259226

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S(c1cnc(nc1C)N)c1ccccc1NC

InChI:

InChI=1/C12H14N4S/c1-8-11(7-15-12(13)16-8)17-10-6-4-3-5-9(10)14-2/h3-7,14H,1-2H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2208 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.56547	SlogP: 2.56012	Reactive groups: 0

Topological Properties
Globularity: 0.260083	Sterimol/B1: 2.16705	Sterimol/B2: 3.82836	Sterimol/B3: 5.70626
Sterimol/B4: 6.63857	Sterimol/L: 12.5128

Surface and Volume Properties
Accessible surface: 469.178	Positive charged surface: 324.633	Negative charged surface: 144.545	Volume: 236.375
Hydrophobic surface: 325.751	Hydrophilic surface: 143.427

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.