MMsINC Database Search


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MMsINC code: MMs00065701

Type: Ionized
Formula: C₁₁H₇N₄O₂S-

SMILES:

Sc1nc2n(c3c(c2nn1)cccc3)CC(=O)[O-]

InChI:

InChI=1/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8574 kcal/mol

Physical Properties
Molecular Weight: 259.269 g/mol	logS: -4.92046	SlogP: 0.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0460991	Sterimol/B1: 2.88267	Sterimol/B2: 3.15348	Sterimol/B3: 3.50302
Sterimol/B4: 6.94129	Sterimol/L: 12.9913

Surface and Volume Properties
Accessible surface: 426.52	Positive charged surface: 167.83	Negative charged surface: 253.707	Volume: 213
Hydrophobic surface: 214.589	Hydrophilic surface: 211.931

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:

MMs00065700
ASINEX-ZINC00053019