MMsINC Database Search


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

MMsINC code: MMs00384881

Type: Neutral
Formula: C₁₅H₁₆N₄O₂S

SMILES:

S(Cc1cccnc1)c1nnc(n1CCOC)-c1occc1

InChI:

InChI=1/C15H16N4O2S/c1-20-9-7-19-14(13-5-3-8-21-13)17-18-15(19)22-11-12-4-2-6-16-10-12/h2-6,8,10H,7,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8977 kcal/mol

Physical Properties
Molecular Weight: 316.385 g/mol	logS: -4.40604	SlogP: 3.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0441981	Sterimol/B1: 2.34976	Sterimol/B2: 3.22619	Sterimol/B3: 3.44999
Sterimol/B4: 9.20761	Sterimol/L: 17.1833

Surface and Volume Properties
Accessible surface: 573.14	Positive charged surface: 383.205	Negative charged surface: 189.935	Volume: 294.75
Hydrophobic surface: 477.881	Hydrophilic surface: 95.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.