MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00136878

Type: Neutral
Formula: C₁₅H₁₅N₇S

SMILES:

S(Cc1nc(nc(n1)N)Nc1ccc(cc1)C)c1ncccn1

InChI:

InChI=1/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9319 kcal/mol

Physical Properties
Molecular Weight: 325.4 g/mol	logS: -5.59452	SlogP: 2.85452	Reactive groups: 0

Topological Properties
Globularity: 0.0281082	Sterimol/B1: 3.28265	Sterimol/B2: 3.66583	Sterimol/B3: 4.1033
Sterimol/B4: 5.51051	Sterimol/L: 19.5587

Surface and Volume Properties
Accessible surface: 589.973	Positive charged surface: 397.182	Negative charged surface: 192.791	Volume: 299.25
Hydrophobic surface: 378.207	Hydrophilic surface: 211.766

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.