MMsINC Database Search


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MMsINC code: MMs01745728

Type: Neutral
Formula: C₁₃H₁₂N₆S

SMILES:

Sc1nnc(n1\N=C\c1n(ccc1)C)-c1ccncc1

InChI:

InChI=1/C13H12N6S/c1-18-8-2-3-11(18)9-15-19-12(16-17-13(19)20)10-4-6-14-7-5-10/h2-9H,1H3,(H,17,20)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5625 kcal/mol

Physical Properties
Molecular Weight: 284.347 g/mol	logS: -3.42192	SlogP: 2.2087	Reactive groups: 0

Topological Properties
Globularity: 0.145882	Sterimol/B1: 1.99232	Sterimol/B2: 4.64809	Sterimol/B3: 5.93144
Sterimol/B4: 6.6753	Sterimol/L: 13.2246

Surface and Volume Properties
Accessible surface: 512.438	Positive charged surface: 302.192	Negative charged surface: 210.246	Volume: 262.375
Hydrophobic surface: 357.048	Hydrophilic surface: 155.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.