MMsINC Database Search


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MMsINC code: MMs00757575

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1c2c(nc1N\N=C\c1ccncc1)cccc2

InChI:

InChI=1/C13H10N4S/c1-2-4-12-11(3-1)16-13(18-12)17-15-9-10-5-7-14-8-6-10/h1-9H,(H,16,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.082 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -3.03562	SlogP: 3.1373	Reactive groups: 0

Topological Properties
Globularity: 2.8759e-07	Sterimol/B1: 2.18416	Sterimol/B2: 2.18584	Sterimol/B3: 3.43813
Sterimol/B4: 4.68434	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 483.598	Positive charged surface: 298.209	Negative charged surface: 185.389	Volume: 238.125
Hydrophobic surface: 381.349	Hydrophilic surface: 102.249

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.