MMsINC Database Search


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MMsINC code: MMs02129032

Type: Neutral
Formula: C₁₁H₁₃N₃OS

SMILES:

s1c2c(ncnc2N2CCOCC2)c(c1)C

InChI:

InChI=1/C11H13N3OS/c1-8-6-16-10-9(8)12-7-13-11(10)14-2-4-15-5-3-14/h6-7H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7566 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: -2.44759	SlogP: 1.83632	Reactive groups: 0

Topological Properties
Globularity: 0.0451422	Sterimol/B1: 3.00811	Sterimol/B2: 3.09262	Sterimol/B3: 3.98208
Sterimol/B4: 5.08802	Sterimol/L: 12.8901

Surface and Volume Properties
Accessible surface: 426.459	Positive charged surface: 316.02	Negative charged surface: 110.439	Volume: 216
Hydrophobic surface: 340.672	Hydrophilic surface: 85.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.