MMsINC Database Search


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

MMsINC code: MMs00500330

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

S=C(Nc1cccnc1)N1c2c(CC1C)cccc2

InChI:

InChI=1/C15H15N3S/c1-11-9-12-5-2-3-7-14(12)18(11)15(19)17-13-6-4-8-16-10-13/h2-8,10-11H,9H2,1H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.654 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -3.85258	SlogP: 3.22957	Reactive groups: 0

Topological Properties
Globularity: 0.168147	Sterimol/B1: 2.46387	Sterimol/B2: 3.21256	Sterimol/B3: 5.20153
Sterimol/B4: 6.84001	Sterimol/L: 14.2076

Surface and Volume Properties
Accessible surface: 479.861	Positive charged surface: 278.715	Negative charged surface: 201.147	Volume: 262.125
Hydrophobic surface: 374.808	Hydrophilic surface: 105.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.