MMsINC Database Search


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MMsINC code: MMs00289192

Type: Ionized
Formula: C₁₃H₈N₃O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)-c1ncccc1

InChI:

InChI=1/C13H9N3O2/c17-13(18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9351 kcal/mol

Physical Properties
Molecular Weight: 238.226 g/mol	logS: -3.43075	SlogP: 0.9884	Reactive groups: 0

Topological Properties
Globularity: 2.90241e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09836	Sterimol/B3: 2.83843
Sterimol/B4: 5.52159	Sterimol/L: 15.4905

Surface and Volume Properties
Accessible surface: 439.993	Positive charged surface: 232.903	Negative charged surface: 207.09	Volume: 215.375
Hydrophobic surface: 297.538	Hydrophilic surface: 142.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00289191
ASINEX-ZINC03626301