MMsINC Database Search


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MMsINC code: MMs02419414

Type: Ionized
Formula: C₁₁H₁₀N₅O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2ccc(nc2)N)cc1

InChI:

InChI=1/C11H10N5O2S/c12-11-6-3-9(7-14-11)16-15-8-1-4-10(5-2-8)19(13,17)18/h1-7H,(H3-,12,13,14,17,18)/q-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8031 kcal/mol

Physical Properties
Molecular Weight: 276.3 g/mol	logS: -2.30268	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0318167	Sterimol/B1: 2.32876	Sterimol/B2: 3.25521	Sterimol/B3: 3.41863
Sterimol/B4: 4.73622	Sterimol/L: 16.3003

Surface and Volume Properties
Accessible surface: 490.947	Positive charged surface: 251.508	Negative charged surface: 239.44	Volume: 234.125
Hydrophobic surface: 293.323	Hydrophilic surface: 197.624

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

MMs02419413
NCID-ZINC04962750