MMsINC Database Search


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MMsINC code: MMs02143234

Type: Neutral
Formula: C₁₂H₁₃N₅S

SMILES:

S=C(N\N=C\c1cn(nc1C)-c1ccccc1)N

InChI:

InChI=1/C12H13N5S/c1-9-10(7-14-15-12(13)18)8-17(16-9)11-5-3-2-4-6-11/h2-8H,1H3,(H3,13,15,18)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2643 kcal/mol

Physical Properties
Molecular Weight: 259.337 g/mol	logS: -3.03826	SlogP: 1.34782	Reactive groups: 0

Topological Properties
Globularity: 0.00330839	Sterimol/B1: 2.33284	Sterimol/B2: 2.39626	Sterimol/B3: 2.51219
Sterimol/B4: 5.85682	Sterimol/L: 17.4287

Surface and Volume Properties
Accessible surface: 492.18	Positive charged surface: 254.954	Negative charged surface: 237.227	Volume: 245.75
Hydrophobic surface: 289.404	Hydrophilic surface: 202.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.