MMsINC Database Search


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MMsINC code: MMs02026549

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

s1cc(nc1NC(=O)CCCC)-c1ncccc1

InChI:

InChI=1/C13H15N3OS/c1-2-3-7-12(17)16-13-15-11(9-18-13)10-6-4-5-8-14-10/h4-6,8-9H,2-3,7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3056 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.40375	SlogP: 3.3338	Reactive groups: 0

Topological Properties
Globularity: 0.00837154	Sterimol/B1: 2.37528	Sterimol/B2: 2.37632	Sterimol/B3: 3.97358
Sterimol/B4: 4.32783	Sterimol/L: 18.5182

Surface and Volume Properties
Accessible surface: 510.687	Positive charged surface: 338.142	Negative charged surface: 172.545	Volume: 251.375
Hydrophobic surface: 407.957	Hydrophilic surface: 102.73

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.