MMsINC Database Search


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MMsINC code: MMs00486347

Type: Tautomer
Formula: C₁₄H₁₂N₅S+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH]c2ncccc2n1

InChI:

InChI=1/C14H11N5S/c1-2-5-10-9(4-1)16-12(17-10)8-20-14-18-11-6-3-7-15-13(11)19-14/h1-7H,8H2,(H,16,17)(H,15,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.254 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -5.40167	SlogP: 2.812	Reactive groups: 0

Topological Properties
Globularity: 0.0432038	Sterimol/B1: 3.3058	Sterimol/B2: 3.79608	Sterimol/B3: 4.00426
Sterimol/B4: 4.72139	Sterimol/L: 17.7336

Surface and Volume Properties
Accessible surface: 521.283	Positive charged surface: 333.816	Negative charged surface: 187.466	Volume: 259.125
Hydrophobic surface: 337.045	Hydrophilic surface: 184.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00486346
CHEMBLOCK-ZINC00033646