MMsINC Database Search


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MMsINC code: MMs00583014

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

s1cccc1-c1nnc(-n2nc(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0985 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.22924	SlogP: 3.00764	Reactive groups: 0

Topological Properties
Globularity: 0.0139684	Sterimol/B1: 2.50181	Sterimol/B2: 2.53637	Sterimol/B3: 3.24743
Sterimol/B4: 6.09375	Sterimol/L: 16.1969

Surface and Volume Properties
Accessible surface: 485.528	Positive charged surface: 242.923	Negative charged surface: 242.604	Volume: 240
Hydrophobic surface: 428.788	Hydrophilic surface: 56.74

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.