MMsINC Database Search


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

MMsINC code: MMs03313408

Type: Neutral
Formula: C₁₉H₁₉N₇S

SMILES:

S=C(N(Cc1ncccc1)Cc1ncccc1)N\N=C(/C)\c1nccnc1

InChI:

InChI=1/C19H19N7S/c1-15(18-12-20-10-11-23-18)24-25-19(27)26(13-16-6-2-4-8-21-16)14-17-7-3-5-9-22-17/h2-12H,13-14H2,1H3,(H,25,27)/b24-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.296 kcal/mol

Physical Properties
Molecular Weight: 377.476 g/mol	logS: -2.04565	SlogP: 3.1003	Reactive groups: 0

Topological Properties
Globularity: 0.155616	Sterimol/B1: 2.34099	Sterimol/B2: 5.63798	Sterimol/B3: 6.44344
Sterimol/B4: 7.25848	Sterimol/L: 14.9406

Surface and Volume Properties
Accessible surface: 618.576	Positive charged surface: 420.851	Negative charged surface: 197.725	Volume: 358.375
Hydrophobic surface: 508.356	Hydrophilic surface: 110.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.