MMsINC Database Search


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

MMsINC code: MMs01736929

Type: Ionized
Formula: C₁₂H₈N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc3[nH]ncc23)ccc1

InChI:

InChI=1/C12H9N5O2/c18-12(19)7-2-1-3-8(4-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H,18,19)(H2,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6294 kcal/mol

Physical Properties
Molecular Weight: 254.229 g/mol	logS: -3.49639	SlogP: 0.46	Reactive groups: 0

Topological Properties
Globularity: 2.82398e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09823	Sterimol/B3: 2.52142
Sterimol/B4: 6.61951	Sterimol/L: 14.0741

Surface and Volume Properties
Accessible surface: 445.031	Positive charged surface: 253.553	Negative charged surface: 186.679	Volume: 222.125
Hydrophobic surface: 221.074	Hydrophilic surface: 223.957

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:

MMs01736928
IBS-ZINC00486180