MMsINC Database Search


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MMsINC code: MMs00323138

Type: Ionized
Formula: C₁₁H₁₀N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C11H11N3O2S/c1-14-10(8-5-3-2-4-6-8)12-13-11(14)17-7-9(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.841 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -4.44248	SlogP: 0.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0452397	Sterimol/B1: 2.25827	Sterimol/B2: 2.27203	Sterimol/B3: 3.68627
Sterimol/B4: 5.44305	Sterimol/L: 15.3634

Surface and Volume Properties
Accessible surface: 453.366	Positive charged surface: 228.486	Negative charged surface: 224.88	Volume: 222.125
Hydrophobic surface: 285.311	Hydrophilic surface: 168.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00323137
ASINEX-ZINC04294295