MMsINC Database Search


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MMsINC code: MMs02393275

Type: Neutral
Formula: C₁₀H₁₀N₄S

SMILES:

S\1C=C(N/C/1=N\N=C\c1cccnc1)C

InChI:

InChI=1/C10H10N4S/c1-8-7-15-10(13-8)14-12-6-9-3-2-4-11-5-9/h2-7H,1H3,(H,13,14)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8956 kcal/mol

Physical Properties
Molecular Weight: 218.284 g/mol	logS: -1.55333	SlogP: 1.9692	Reactive groups: 0

Topological Properties
Globularity: 0.00377877	Sterimol/B1: 2.37453	Sterimol/B2: 2.37558	Sterimol/B3: 3.34179
Sterimol/B4: 4.04841	Sterimol/L: 15.3458

Surface and Volume Properties
Accessible surface: 438.905	Positive charged surface: 273.265	Negative charged surface: 165.64	Volume: 205.625
Hydrophobic surface: 309.065	Hydrophilic surface: 129.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.