MMsINC Database Search


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MMsINC code: MMs00140774

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1cc(nc1Nc1cccnc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0102 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -2.32427	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0132849	Sterimol/B1: 2.34752	Sterimol/B2: 2.61438	Sterimol/B3: 3.01154
Sterimol/B4: 5.26606	Sterimol/L: 16.3153

Surface and Volume Properties
Accessible surface: 466.398	Positive charged surface: 299.71	Negative charged surface: 166.689	Volume: 233.375
Hydrophobic surface: 396.828	Hydrophilic surface: 69.57

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.