MMsINC Database Search


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

MMsINC code: MMs02342147

Type: Ionized
Formula: C₁₃H₁₂N₇O₂-

SMILES:

O=C([O-])c1ccc(NCc2[nH]c3nc(nc(N)c3n2)N)cc1

InChI:

InChI=1/C13H13N7O2/c14-10-9-11(20-13(15)19-10)18-8(17-9)5-16-7-3-1-6(2-4-7)12(21)22/h1-4,16H,5H2,(H,21,22)(H5,14,15,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8208 kcal/mol

Physical Properties
Molecular Weight: 298.286 g/mol	logS: -3.45273	SlogP: -0.2407	Reactive groups: 0

Topological Properties
Globularity: 0.037918	Sterimol/B1: 2.41376	Sterimol/B2: 3.54381	Sterimol/B3: 3.94943
Sterimol/B4: 5.19009	Sterimol/L: 17.242

Surface and Volume Properties
Accessible surface: 529.198	Positive charged surface: 332.312	Negative charged surface: 196.886	Volume: 258
Hydrophobic surface: 187.806	Hydrophilic surface: 341.392

Pharmacophoric Properties
Hydrogen bond donors: 6	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:

MMs02342146
NCID-ZINC01716544