MMsINC Database Search


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MMsINC code: MMs00622354

Type: Tautomer
Formula: C₁₅H₁₃N₇S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C15H13N7S/c16-22-14(10-4-3-7-17-8-10)20-21-15(22)23-9-13-18-11-5-1-2-6-12(11)19-13/h1-8H,9,16H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.423 kcal/mol

Physical Properties
Molecular Weight: 323.384 g/mol	logS: -5.03339	SlogP: 2.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0300658	Sterimol/B1: 3.0418	Sterimol/B2: 3.63651	Sterimol/B3: 3.81029
Sterimol/B4: 4.47209	Sterimol/L: 19.6831

Surface and Volume Properties
Accessible surface: 562.71	Positive charged surface: 329.573	Negative charged surface: 233.137	Volume: 288.5
Hydrophobic surface: 370.88	Hydrophilic surface: 191.83

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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Parent related molecule:

MMs00622353
CHEMBRIDGE-ZINC00459220