MMsINC Database Search


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

MMsINC code: MMs01346610

Type: Neutral
Formula: C₁₉H₁₇N₅S

SMILES:

Sc1nnc(n1NC)-c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N5S/c1-12-7-9-13(10-8-12)17-11-15(14-5-3-4-6-16(14)21-17)18-22-23-19(25)24(18)20-2/h3-11,20H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.151 kcal/mol

Physical Properties
Molecular Weight: 347.446 g/mol	logS: -7.3377	SlogP: 3.93072	Reactive groups: 0

Topological Properties
Globularity: 0.0272479	Sterimol/B1: 3.1045	Sterimol/B2: 3.14856	Sterimol/B3: 5.78729
Sterimol/B4: 7.42868	Sterimol/L: 14.9878

Surface and Volume Properties
Accessible surface: 586.144	Positive charged surface: 311.126	Negative charged surface: 264.862	Volume: 328
Hydrophobic surface: 446.257	Hydrophilic surface: 139.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.