MMsINC Database Search


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MMsINC code: MMs02231329

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S=C(Nc1nc(ccc1)C)Nc1nc(ccc1)C

InChI:

InChI=1/C13H14N4S/c1-9-5-3-7-11(14-9)16-13(18)17-12-8-4-6-10(2)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)=97.8206 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -3.20171	SlogP: 2.90234	Reactive groups: 0

Topological Properties
Globularity: 0.00774516	Sterimol/B1: 1.96928	Sterimol/B2: 2.51221	Sterimol/B3: 2.536
Sterimol/B4: 6.79451	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 484.08	Positive charged surface: 303.209	Negative charged surface: 180.872	Volume: 248.75
Hydrophobic surface: 388.55	Hydrophilic surface: 95.53

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.