MMsINC Database Search


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MMsINC code: MMs03470851

Type: Neutral
Formula: C₁₃H₁₆N₄S

SMILES:

s1cc(cc1)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C13H16N4S/c14-12-10-6-8(5-9-3-4-18-7-9)1-2-11(10)16-13(15)17-12/h3-4,7-8H,1-2,5-6H2,(H4,14,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.18627 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -3.08899	SlogP: 2.05001	Reactive groups: 0

Topological Properties
Globularity: 0.103694	Sterimol/B1: 2.74262	Sterimol/B2: 4.3097	Sterimol/B3: 4.47955
Sterimol/B4: 4.92157	Sterimol/L: 13.84

Surface and Volume Properties
Accessible surface: 471.492	Positive charged surface: 304.507	Negative charged surface: 166.984	Volume: 245.5
Hydrophobic surface: 300.232	Hydrophilic surface: 171.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.