MMsINC Database Search


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MMsINC code: MMs00082179

Type: Ionized
Formula: C₁₁H₁₀N₃O₃-

SMILES:

o1nc(nc1CCCC(=O)[O-])-c1ncccc1

InChI:

InChI=1/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2615 kcal/mol

Physical Properties
Molecular Weight: 232.219 g/mol	logS: -2.2694	SlogP: 0.20417	Reactive groups: 0

Topological Properties
Globularity: 0.0454219	Sterimol/B1: 3.25464	Sterimol/B2: 3.51011	Sterimol/B3: 3.87276
Sterimol/B4: 4.4999	Sterimol/L: 15.9445

Surface and Volume Properties
Accessible surface: 453.341	Positive charged surface: 258.665	Negative charged surface: 194.676	Volume: 209.25
Hydrophobic surface: 282.19	Hydrophilic surface: 171.151

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

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Parent related molecule:

MMs00082178
ASINEX-ZINC00144550