MMsINC Database Search


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MMsINC code: MMs00996870

Type: Neutral
Formula: C₁₉H₁₃N₇S

SMILES:

S(c1ncnc2n(ncc12)-c1ccccc1)c1[nH]nc(n1)-c1ccccc1

InChI:

InChI=1/C19H13N7S/c1-3-7-13(8-4-1)16-23-19(25-24-16)27-18-15-11-22-26(17(15)20-12-21-18)14-9-5-2-6-10-14/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.083 kcal/mol

Physical Properties
Molecular Weight: 371.428 g/mol	logS: -8.09525	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.00831973	Sterimol/B1: 2.42481	Sterimol/B2: 2.57018	Sterimol/B3: 2.95136
Sterimol/B4: 8.09999	Sterimol/L: 18.6917

Surface and Volume Properties
Accessible surface: 606.468	Positive charged surface: 341.107	Negative charged surface: 259.768	Volume: 335.75
Hydrophobic surface: 469.042	Hydrophilic surface: 137.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.