MMsINC Database Search


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MMsINC code: MMs00136735

Type: Neutral
Formula: C₁₆H₁₇N₇S

SMILES:

S(Cc1nc(nc(n1)N)Nc1cc(ccc1)C)c1nc(ccn1)C

InChI:

InChI=1/C16H17N7S/c1-10-4-3-5-12(8-10)20-15-22-13(21-14(17)23-15)9-24-16-18-7-6-11(2)19-16/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8317 kcal/mol

Physical Properties
Molecular Weight: 339.427 g/mol	logS: -5.90791	SlogP: 3.16294	Reactive groups: 0

Topological Properties
Globularity: 0.0568552	Sterimol/B1: 2.77875	Sterimol/B2: 3.47937	Sterimol/B3: 5.19474
Sterimol/B4: 6.1989	Sterimol/L: 19.1629

Surface and Volume Properties
Accessible surface: 611.164	Positive charged surface: 402.891	Negative charged surface: 208.273	Volume: 316.125
Hydrophobic surface: 409.97	Hydrophilic surface: 201.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.