MMsINC Database Search


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

MMsINC code: MMs00291774

Type: Ionized
Formula: C₁₀H₈N₃O₃-

SMILES:

o1nc(nc1CCC(=O)[O-])-c1cccnc1

InChI:

InChI=1/C10H9N3O3/c14-9(15)4-3-8-12-10(13-16-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1097 kcal/mol

Physical Properties
Molecular Weight: 218.192 g/mol	logS: -2.09883	SlogP: -0.18593	Reactive groups: 0

Topological Properties
Globularity: 0.0392558	Sterimol/B1: 3.04323	Sterimol/B2: 3.11083	Sterimol/B3: 3.25341
Sterimol/B4: 4.12527	Sterimol/L: 14.5446

Surface and Volume Properties
Accessible surface: 412.466	Positive charged surface: 237.685	Negative charged surface: 174.781	Volume: 191.75
Hydrophobic surface: 247.793	Hydrophilic surface: 164.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00291773
ASINEX-ZINC03882917