MMsINC Database Search


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MMsINC code: MMs03168964

Type: Neutral
Formula: C₁₂H₁₁N₅S

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C12H11N5S/c1-18-8-4-2-7(3-5-8)11-16-9-10(13)14-6-15-12(9)17-11/h2-6H,1H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7321 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -5.21114	SlogP: 2.324	Reactive groups: 0

Topological Properties
Globularity: 0.00369082	Sterimol/B1: 2.37464	Sterimol/B2: 2.37547	Sterimol/B3: 3.4829
Sterimol/B4: 4.81043	Sterimol/L: 15.6735

Surface and Volume Properties
Accessible surface: 471.615	Positive charged surface: 295.835	Negative charged surface: 175.78	Volume: 234
Hydrophobic surface: 255.136	Hydrophilic surface: 216.479

Pharmacophoric Properties
Hydrogen bond donors: 4	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.