MMsINC Database Search


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MMsINC code: MMs03451524

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H13N5S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,15H2,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7334 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -5.05532	SlogP: 2.5276	Reactive groups: 0

Topological Properties
Globularity: 0.0574685	Sterimol/B1: 2.42986	Sterimol/B2: 3.55118	Sterimol/B3: 3.80711
Sterimol/B4: 6.89474	Sterimol/L: 15.9051

Surface and Volume Properties
Accessible surface: 492.671	Positive charged surface: 320.968	Negative charged surface: 166.296	Volume: 257.125
Hydrophobic surface: 239.41	Hydrophilic surface: 253.261

Pharmacophoric Properties
Hydrogen bond donors: 3	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.