MMsINC Database Search


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MMsINC code: MMs00845671

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1cc(nc1Nc1ncccn1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6862 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -4.37635	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 1.6751e-07	Sterimol/B1: 2.18435	Sterimol/B2: 2.18565	Sterimol/B3: 3.55472
Sterimol/B4: 4.42691	Sterimol/L: 16.2374

Surface and Volume Properties
Accessible surface: 469.377	Positive charged surface: 282.789	Negative charged surface: 186.588	Volume: 235.375
Hydrophobic surface: 394.722	Hydrophilic surface: 74.655

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.