MMsINC Database Search


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MMsINC code: MMs00622353

Type: Neutral
Formula: C₁₅H₁₄N₇S+

SMILES:

S(Cc1[nH+]c2c([nH]1)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.839 kcal/mol

Physical Properties
Molecular Weight: 324.392 g/mol	logS: -5.009	SlogP: 1.908	Reactive groups: 0

Topological Properties
Globularity: 0.0399064	Sterimol/B1: 2.75396	Sterimol/B2: 3.52787	Sterimol/B3: 3.81672
Sterimol/B4: 4.31482	Sterimol/L: 19.7615

Surface and Volume Properties
Accessible surface: 569.956	Positive charged surface: 365.847	Negative charged surface: 204.109	Volume: 295
Hydrophobic surface: 347.562	Hydrophilic surface: 222.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs00622354
CHEMBRIDGE-ZINC00459220