MMsINC Database Search


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MMsINC code: MMs02819790

Type: Neutral
Formula: C₁₂H₉N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)-c1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C12H9N5O3/c13-12-15-9-8(10(18)16-12)14-5-17(9)7-3-1-6(2-4-7)11(19)20/h1-5H,(H,19,20)(H3,13,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6499 kcal/mol

Physical Properties
Molecular Weight: 271.236 g/mol	logS: -2.89433	SlogP: 0.2601	Reactive groups: 0

Topological Properties
Globularity: 0.041708	Sterimol/B1: 2.11587	Sterimol/B2: 3.72848	Sterimol/B3: 3.80866
Sterimol/B4: 5.5875	Sterimol/L: 14.1915

Surface and Volume Properties
Accessible surface: 462.209	Positive charged surface: 274.889	Negative charged surface: 187.32	Volume: 227.875
Hydrophobic surface: 187.625	Hydrophilic surface: 274.584

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02819791
PUBCHEM-ZINC01745997