MMsINC Database Search


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MMsINC code: MMs02311264

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S(Cc1ccccc1)c1nc(ncc1)N

InChI:

InChI=1/C11H11N3S/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.64708 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.71092	SlogP: 2.6175	Reactive groups: 0

Topological Properties
Globularity: 0.0814866	Sterimol/B1: 3.61717	Sterimol/B2: 3.61825	Sterimol/B3: 4.18486
Sterimol/B4: 4.28095	Sterimol/L: 13.8769

Surface and Volume Properties
Accessible surface: 439.517	Positive charged surface: 274.328	Negative charged surface: 165.189	Volume: 207.625
Hydrophobic surface: 296.698	Hydrophilic surface: 142.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.