MMsINC Database Search


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MMsINC code: MMs02329330

Type: Neutral
Formula: C₁₃H₁₁N₇S

SMILES:

S=C(N)c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C13H11N7S/c14-9-7(11(16)21)17-8-10(15)18-12(20-13(8)19-9)6-4-2-1-3-5-6/h1-5H,(H2,16,21)(H4,14,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.03 kcal/mol

Physical Properties
Molecular Weight: 297.346 g/mol	logS: -5.03237	SlogP: 0.8854	Reactive groups: 0

Topological Properties
Globularity: 0.017102	Sterimol/B1: 2.95542	Sterimol/B2: 3.95468	Sterimol/B3: 4.18149
Sterimol/B4: 5.81839	Sterimol/L: 16.059

Surface and Volume Properties
Accessible surface: 515.854	Positive charged surface: 292.579	Negative charged surface: 217.74	Volume: 261.125
Hydrophobic surface: 189.022	Hydrophilic surface: 326.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.