MMsINC Database Search


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MMsINC code: MMs02231327

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S=C(Nc1ncc(cc1)C)Nc1ncc(cc1)C

InChI:

InChI=1/C13H14N4S/c1-9-3-5-11(14-7-9)16-13(18)17-12-6-4-10(2)8-15-12/h3-8H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6674 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -2.89587	SlogP: 2.90234	Reactive groups: 0

Topological Properties
Globularity: 0.00549012	Sterimol/B1: 2.43178	Sterimol/B2: 2.45072	Sterimol/B3: 2.50578
Sterimol/B4: 5.45686	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 494.857	Positive charged surface: 324.826	Negative charged surface: 170.031	Volume: 246.5
Hydrophobic surface: 388.854	Hydrophilic surface: 106.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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.