MMsINC Database Search


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MMsINC code: MMs00066991

Type: Neutral
Formula: C₁₄H₁₃N₇S

SMILES:

S(Cc1nc(nc(n1)N)Nc1ccccc1)c1ncccn1

InChI:

InChI=1/C14H13N7S/c15-12-19-11(9-22-14-16-7-4-8-17-14)20-13(21-12)18-10-5-2-1-3-6-10/h1-8H,9H2,(H3,15,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.7129 kcal/mol

Physical Properties
Molecular Weight: 311.373 g/mol	logS: -5.1206	SlogP: 2.5461	Reactive groups: 0

Topological Properties
Globularity: 0.0331199	Sterimol/B1: 3.35406	Sterimol/B2: 3.59899	Sterimol/B3: 3.82793
Sterimol/B4: 5.8064	Sterimol/L: 18.6416

Surface and Volume Properties
Accessible surface: 569.309	Positive charged surface: 375.102	Negative charged surface: 194.207	Volume: 281
Hydrophobic surface: 355.81	Hydrophilic surface: 213.499

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.