MMsINC Database Search


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MMsINC code: MMs00136949

Type: Neutral
Formula: C₁₅H₁₇N₇OS

SMILES:

S(Cc1nc(nc(n1)N)Nc1ccccc1OC)c1nccn1C

InChI:

InChI=1/C15H17N7OS/c1-22-8-7-17-15(22)24-9-12-19-13(16)21-14(20-12)18-10-5-3-4-6-11(10)23-2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.87624 kcal/mol

Physical Properties
Molecular Weight: 343.415 g/mol	logS: -4.76635	SlogP: 2.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0614101	Sterimol/B1: 1.969	Sterimol/B2: 5.2644	Sterimol/B3: 5.81885
Sterimol/B4: 5.9333	Sterimol/L: 17.9313

Surface and Volume Properties
Accessible surface: 618.282	Positive charged surface: 463.128	Negative charged surface: 155.154	Volume: 314.75
Hydrophobic surface: 401.763	Hydrophilic surface: 216.519

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.