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MMsINC code: MMs03925188

Type: Ionized
Formula: C₁₀H₁₀N₅O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2ncncc2N)cc1

InChI:

InChI=1/C10H10N5O2S/c11-9-5-13-6-14-10(9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,11H2,(H2-,12,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3813 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -2.1912	SlogP: 0.774	Reactive groups: 0

Topological Properties
Globularity: 0.0426111	Sterimol/B1: 2.98052	Sterimol/B2: 3.36228	Sterimol/B3: 3.87928
Sterimol/B4: 4.64153	Sterimol/L: 14.2216

Surface and Volume Properties
Accessible surface: 451.61	Positive charged surface: 258.984	Negative charged surface: 192.626	Volume: 223.375
Hydrophobic surface: 223.473	Hydrophilic surface: 228.137

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

MMs03925187
SIAL-ZINC04786817