MMsINC Database Search


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MMsINC code: MMs00445735

Type: Neutral
Formula: C₁₁H₁₀N₄S

SMILES:

S=C(Nc1ncccc1)Nc1ncccc1

InChI:

InChI=1/C11H10N4S/c16-11(14-9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1429 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -2.57493	SlogP: 2.2855	Reactive groups: 0

Topological Properties
Globularity: 0.000217627	Sterimol/B1: 2.31333	Sterimol/B2: 2.35267	Sterimol/B3: 3.26524
Sterimol/B4: 4.58778	Sterimol/L: 14.3891

Surface and Volume Properties
Accessible surface: 432.783	Positive charged surface: 274.565	Negative charged surface: 158.218	Volume: 211.375
Hydrophobic surface: 327.189	Hydrophilic surface: 105.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.