MMsINC Database Search


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MMsINC code: MMs02235362

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

S(C)c1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C13H12N4S/c1-9-15-12-11(13(16-9)18-2)8-14-17(12)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0303 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -4.37778	SlogP: 2.84582	Reactive groups: 0

Topological Properties
Globularity: 0.0277357	Sterimol/B1: 1.969	Sterimol/B2: 2.25634	Sterimol/B3: 3.1198
Sterimol/B4: 7.77767	Sterimol/L: 15.0516

Surface and Volume Properties
Accessible surface: 476.844	Positive charged surface: 279.587	Negative charged surface: 192.494	Volume: 243.875
Hydrophobic surface: 401.861	Hydrophilic surface: 74.983

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.