MMsINC Database Search


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MMsINC code: MMs00061963

Type: Neutral
Formula: C₁₁H₁₂N₄S

SMILES:

S(Cc1ccccc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C11H12N4S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.77005 kcal/mol

Physical Properties
Molecular Weight: 232.311 g/mol	logS: -3.74306	SlogP: 2.1997	Reactive groups: 0

Topological Properties
Globularity: 0.0651566	Sterimol/B1: 3.61721	Sterimol/B2: 3.61766	Sterimol/B3: 4.00698
Sterimol/B4: 4.75488	Sterimol/L: 14.8165

Surface and Volume Properties
Accessible surface: 457.25	Positive charged surface: 280.794	Negative charged surface: 176.456	Volume: 220.125
Hydrophobic surface: 241.335	Hydrophilic surface: 215.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.