MMsINC Database Search


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MMsINC code: MMs03440018

Type: Neutral
Formula: C₁₂H₁₆N₄S

SMILES:

S=C1NN=C(N1NCc1ccc(cc1)CC)C

InChI:

InChI=1/C12H16N4S/c1-3-10-4-6-11(7-5-10)8-13-16-9(2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5392 kcal/mol

Physical Properties
Molecular Weight: 248.354 g/mol	logS: -3.75626	SlogP: 2.04347	Reactive groups: 0

Topological Properties
Globularity: 0.0352734	Sterimol/B1: 2.34639	Sterimol/B2: 3.50905	Sterimol/B3: 4.11368
Sterimol/B4: 5.47698	Sterimol/L: 15.0895

Surface and Volume Properties
Accessible surface: 488.25	Positive charged surface: 271.837	Negative charged surface: 216.413	Volume: 245.125
Hydrophobic surface: 306.371	Hydrophilic surface: 181.879

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.