MMsINC Database Search


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MMsINC code: MMs00583319

Type: Neutral
Formula: C₁₃H₁₀N₆S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)-c1ccncc1

InChI:

InChI=1/C13H10N6S/c20-13-18-17-12(11-3-6-14-7-4-11)19(13)16-9-10-2-1-5-15-8-10/h1-9H,(H,18,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2703 kcal/mol

Physical Properties
Molecular Weight: 282.331 g/mol	logS: -3.67363	SlogP: 1.906	Reactive groups: 0

Topological Properties
Globularity: 0.0787053	Sterimol/B1: 2.85198	Sterimol/B2: 4.12418	Sterimol/B3: 4.29394
Sterimol/B4: 7.32317	Sterimol/L: 13.5389

Surface and Volume Properties
Accessible surface: 496.605	Positive charged surface: 301.007	Negative charged surface: 195.597	Volume: 253.875
Hydrophobic surface: 350.411	Hydrophilic surface: 146.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.