MMsINC Database Search


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

MMsINC code: MMs02099067

Type: Neutral
Formula: C₂₀H₁₉N₅S

SMILES:

S(C)c1nnc(n1CC)-c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N5S/c1-3-24-19(22-23-20(24)26-2)17-14-21-25(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6358 kcal/mol

Physical Properties
Molecular Weight: 361.473 g/mol	logS: -7.06249	SlogP: 4.806	Reactive groups: 0

Topological Properties
Globularity: 0.0587571	Sterimol/B1: 2.30778	Sterimol/B2: 3.00543	Sterimol/B3: 3.55646
Sterimol/B4: 9.37511	Sterimol/L: 17.0566

Surface and Volume Properties
Accessible surface: 600.827	Positive charged surface: 339.503	Negative charged surface: 261.325	Volume: 350
Hydrophobic surface: 496.844	Hydrophilic surface: 103.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.