MMsINC Database Search


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

MMsINC code: MMs00278012

Type: Ionized
Formula: C₁₄H₁₁N₄O₂S-

SMILES:

S(CC(=O)[O-])c1nc2n(c3c(c2nn1)cccc3)CC=C

InChI:

InChI=1/C14H12N4O2S/c1-2-7-18-10-6-4-3-5-9(10)12-13(18)15-14(17-16-12)21-8-11(19)20/h2-6H,1,7-8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4896 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -5.42011	SlogP: 1.2739	Reactive groups: 0

Topological Properties
Globularity: 0.044101	Sterimol/B1: 2.097	Sterimol/B2: 2.28586	Sterimol/B3: 4.09683
Sterimol/B4: 8.99182	Sterimol/L: 15.6081

Surface and Volume Properties
Accessible surface: 513.633	Positive charged surface: 235.947	Negative charged surface: 271.908	Volume: 265.625
Hydrophobic surface: 274.709	Hydrophilic surface: 238.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00278011
ASINEX-ZINC02782794