MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03791233

Type: Ionized
Formula: C₁₃H₁₀N₅O₂-

SMILES:

O=C([O-])c1ccc(NCc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C13H11N5O2/c19-13(20)8-1-3-9(4-2-8)14-5-10-11-12(17-6-15-10)18-7-16-11/h1-4,6-7,14H,5H2,(H,19,20)(H,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1388 kcal/mol

Physical Properties
Molecular Weight: 268.256 g/mol	logS: -3.41907	SlogP: 0.5949	Reactive groups: 0

Topological Properties
Globularity: 0.00351803	Sterimol/B1: 2.37491	Sterimol/B2: 2.37809	Sterimol/B3: 3.738
Sterimol/B4: 5.3664	Sterimol/L: 16.3222

Surface and Volume Properties
Accessible surface: 486.566	Positive charged surface: 307.521	Negative charged surface: 179.045	Volume: 241.875
Hydrophobic surface: 273.611	Hydrophilic surface: 212.955

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03791232
PUBCHEM-ZINC06548093