MMsINC Database Search


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MMsINC code: MMs02045075

Type: Neutral
Formula: C₁₂H₁₀N₄S

SMILES:

S(C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C12H10N4S/c1-17-12-10-7-15-16(11(10)13-8-14-12)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4314 kcal/mol

Physical Properties
Molecular Weight: 242.306 g/mol	logS: -4.38549	SlogP: 2.5374	Reactive groups: 0

Topological Properties
Globularity: 0.0207222	Sterimol/B1: 2.49941	Sterimol/B2: 2.69432	Sterimol/B3: 4.27529
Sterimol/B4: 4.50566	Sterimol/L: 15.1831

Surface and Volume Properties
Accessible surface: 441.596	Positive charged surface: 265.802	Negative charged surface: 170.781	Volume: 223.75
Hydrophobic surface: 342.434	Hydrophilic surface: 99.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.