MMsINC Database Search


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

MMsINC code: MMs00077842

Type: Ionized
Formula: C₁₁H₁₀N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)C

InChI:

InChI=1/C11H11N3O2/c1-7(11(15)16)14-10-8-4-2-3-5-9(8)12-6-13-10/h2-7H,1H3,(H,15,16)(H,12,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4062 kcal/mol

Physical Properties
Molecular Weight: 216.22 g/mol	logS: -2.82564	SlogP: 0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.058982	Sterimol/B1: 2.23116	Sterimol/B2: 3.7162	Sterimol/B3: 4.6942
Sterimol/B4: 4.74826	Sterimol/L: 12.8892

Surface and Volume Properties
Accessible surface: 411.116	Positive charged surface: 231.261	Negative charged surface: 174.285	Volume: 199.5
Hydrophobic surface: 241.722	Hydrophilic surface: 169.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00077841
ASINEX-ZINC00118567