MMsINC Database Search


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MMsINC code: MMs00193522

Type: Ionized
Formula: C₁₇H₁₂N₅O₂S-

SMILES:

s1cc(nc1Nc1cc(ccc1)C(=O)[O-])-c1n2C=CC=Nc2nc1C

InChI:

InChI=1/C17H13N5O2S/c1-10-14(22-7-3-6-18-16(22)19-10)13-9-25-17(21-13)20-12-5-2-4-11(8-12)15(23)24/h2-9H,1H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8017 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -5.06201	SlogP: 2.60872	Reactive groups: 0

Topological Properties
Globularity: 0.0748899	Sterimol/B1: 2.29144	Sterimol/B2: 3.69459	Sterimol/B3: 5.06095
Sterimol/B4: 7.23907	Sterimol/L: 17.5994

Surface and Volume Properties
Accessible surface: 570.529	Positive charged surface: 289.414	Negative charged surface: 281.115	Volume: 308.875
Hydrophobic surface: 370.54	Hydrophilic surface: 199.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00193521
ASINEX-ZINC00853346