MMsINC Database Search


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MMsINC code: MMs00081683

Type: Neutral
Formula: C₁₄H₁₅N₅OS

SMILES:

Sc1nc2c(ncnc2N)n1CCOc1ccc(cc1)C

InChI:

InChI=1/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5067 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -5.33645	SlogP: 2.35102	Reactive groups: 0

Topological Properties
Globularity: 0.089867	Sterimol/B1: 2.86903	Sterimol/B2: 3.07171	Sterimol/B3: 4.57661
Sterimol/B4: 6.50839	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 549.887	Positive charged surface: 349.869	Negative charged surface: 200.018	Volume: 275.25
Hydrophobic surface: 328.355	Hydrophilic surface: 221.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.