MMsINC Database Search


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MMsINC code: MMs00832529

Type: Neutral
Formula: C₁₁H₉N₃O₃

SMILES:

OC(=O)c1ccccc1NC(=O)C1=NN=CC1

InChI:

InChI=1/C11H9N3O3/c15-10(9-5-6-12-14-9)13-8-4-2-1-3-7(8)11(16)17/h1-4,6H,5H2,(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.881 kcal/mol

Physical Properties
Molecular Weight: 231.211 g/mol	logS: -2.25249	SlogP: 1.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0148609	Sterimol/B1: 2.45664	Sterimol/B2: 2.86168	Sterimol/B3: 3.38279
Sterimol/B4: 6.4479	Sterimol/L: 13.6229

Surface and Volume Properties
Accessible surface: 424.18	Positive charged surface: 251.705	Negative charged surface: 172.475	Volume: 201.75
Hydrophobic surface: 220.806	Hydrophilic surface: 203.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00832530
CHEMDIV-ZINC00098318