MMsINC Database Search


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MMsINC code: MMs02256746

Type: Ionized
Formula: C₁₁H₁₇N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NN(CC(C)C)C)cc1

InChI:

InChI=1/C11H17N4O2S/c1-9(2)8-15(3)14-13-10-4-6-11(7-5-10)18(12,16)17/h4-7,9H,8H2,1-3H3,(H-,12,16,17)/q-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0187 kcal/mol

Physical Properties
Molecular Weight: 269.349 g/mol	logS: -2.20844	SlogP: 2.2447	Reactive groups: 0

Topological Properties
Globularity: 0.100007	Sterimol/B1: 2.47439	Sterimol/B2: 4.06203	Sterimol/B3: 4.71849
Sterimol/B4: 4.94188	Sterimol/L: 14.8156

Surface and Volume Properties
Accessible surface: 513.961	Positive charged surface: 310.239	Negative charged surface: 203.722	Volume: 250.5
Hydrophobic surface: 373.06	Hydrophilic surface: 140.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02256745
NCID-ZINC01604251