MMsINC Database Search


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MMsINC code: MMs02024553

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)C

InChI:

InChI=1/C12H13N3OS/c1-9(16)14-6-4-11-8-17-12(15-11)10-3-2-5-13-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7581 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.04991	SlogP: 1.88367	Reactive groups: 0

Topological Properties
Globularity: 0.0257511	Sterimol/B1: 2.83657	Sterimol/B2: 2.91369	Sterimol/B3: 3.27595
Sterimol/B4: 6.36132	Sterimol/L: 15.6733

Surface and Volume Properties
Accessible surface: 481.599	Positive charged surface: 310.746	Negative charged surface: 170.853	Volume: 233.5
Hydrophobic surface: 396.784	Hydrophilic surface: 84.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.