MMsINC Database Search


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MMsINC code: MMs02384256

Type: Ionized
Formula: C₁₂H₁₁N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2cc(N)ccc2O)cc1

InChI:

InChI=1/C12H11N4O3S/c13-8-1-6-12(17)11(7-8)16-15-9-2-4-10(5-3-9)20(14,18)19/h1-7H,(H4-,13,14,15,16,17,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5015 kcal/mol

Physical Properties
Molecular Weight: 291.311 g/mol	logS: -2.88761	SlogP: 2.3614	Reactive groups: 0

Topological Properties
Globularity: 0.0184501	Sterimol/B1: 2.39394	Sterimol/B2: 3.26555	Sterimol/B3: 3.91046
Sterimol/B4: 5.46915	Sterimol/L: 15.6536

Surface and Volume Properties
Accessible surface: 493.602	Positive charged surface: 230.72	Negative charged surface: 262.882	Volume: 246
Hydrophobic surface: 295.132	Hydrophilic surface: 198.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02384255
NCID-ZINC04366442