MMsINC Database Search


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MMsINC code: MMs03090394

Type: Ionized
Formula: C₁₂H₁₂N₅O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2ccc(N)cc2N)cc1

InChI:

InChI=1/C12H12N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H-,15,18,19)/q-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5994 kcal/mol

Physical Properties
Molecular Weight: 290.327 g/mol	logS: -2.97044	SlogP: 2.238	Reactive groups: 0

Topological Properties
Globularity: 0.0181508	Sterimol/B1: 2.35352	Sterimol/B2: 2.6342	Sterimol/B3: 4.01389
Sterimol/B4: 5.86297	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 507.07	Positive charged surface: 257.731	Negative charged surface: 249.339	Volume: 248.875
Hydrophobic surface: 289.057	Hydrophilic surface: 218.013

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

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Parent related molecule:

MMs03090393
PUBCHEM-ZINC04097405