MMsINC Database Search


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MMsINC code: MMs02306255

Type: Neutral
Formula: C₁₃H₁₆N₄S

SMILES:

S(Cc1ccccc1)CCNc1nc(ncc1)N

InChI:

InChI=1/C13H16N4S/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.13886 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -3.47786	SlogP: 2.6705	Reactive groups: 0

Topological Properties
Globularity: 0.0383017	Sterimol/B1: 3.61715	Sterimol/B2: 3.61878	Sterimol/B3: 3.73049
Sterimol/B4: 3.99313	Sterimol/L: 18.4128

Surface and Volume Properties
Accessible surface: 526.649	Positive charged surface: 357.375	Negative charged surface: 169.274	Volume: 254.375
Hydrophobic surface: 349.993	Hydrophilic surface: 176.656

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.