MMsINC Database Search


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MMsINC code: MMs02318331

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S(C)c1nc(nc(NCc2ccccc2)c1)N

InChI:

InChI=1/C12H14N4S/c1-17-11-7-10(15-12(13)16-11)14-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.5326 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.81864	SlogP: 2.6592	Reactive groups: 0

Topological Properties
Globularity: 0.0593535	Sterimol/B1: 2.84438	Sterimol/B2: 3.61578	Sterimol/B3: 3.61901
Sterimol/B4: 6.50014	Sterimol/L: 15.7448

Surface and Volume Properties
Accessible surface: 486.897	Positive charged surface: 297.594	Negative charged surface: 189.303	Volume: 235.875
Hydrophobic surface: 305.58	Hydrophilic surface: 181.317

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.