MMsINC Database Search


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

MMsINC code: MMs01635472

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1nc2c(n1)cccc2NC(=O)CN1CCCc2c1cccc2

InChI:

InChI=1/C17H16N4OS/c22-16(18-13-7-3-8-14-17(13)20-23-19-14)11-21-10-4-6-12-5-1-2-9-15(12)21/h1-3,5,7-9H,4,6,10-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.092 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.20411	SlogP: 2.92587	Reactive groups: 0

Topological Properties
Globularity: 0.0218939	Sterimol/B1: 2.55273	Sterimol/B2: 3.19418	Sterimol/B3: 3.31757
Sterimol/B4: 6.63889	Sterimol/L: 16.2143

Surface and Volume Properties
Accessible surface: 543.806	Positive charged surface: 354.657	Negative charged surface: 189.149	Volume: 294.875
Hydrophobic surface: 382.001	Hydrophilic surface: 161.805

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.