MMsINC Database Search


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MMsINC code: MMs00842279

Type: Neutral
Formula: C₁₅H₁₇N₅OS

SMILES:

S(CCN1CCOCC1)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C15H17N5OS/c1-2-4-12-11(3-1)13-14(16-12)17-15(19-18-13)22-10-7-20-5-8-21-9-6-20/h1-4H,5-10H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0346 kcal/mol

Physical Properties
Molecular Weight: 315.401 g/mol	logS: -4.96295	SlogP: 1.9304	Reactive groups: 0

Topological Properties
Globularity: 0.0191029	Sterimol/B1: 2.44336	Sterimol/B2: 2.85277	Sterimol/B3: 3.55352
Sterimol/B4: 6.19234	Sterimol/L: 18.8506

Surface and Volume Properties
Accessible surface: 562.328	Positive charged surface: 372.766	Negative charged surface: 183.719	Volume: 289.125
Hydrophobic surface: 420.087	Hydrophilic surface: 142.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00842280
CHEMDIV-ZINC00217626