MMsINC Database Search


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MMsINC code: MMs01972717

Type: Neutral
Formula: C₁₄H₉N₃O₃

SMILES:

O1c2c(cccc2)C(=O)\C(=C/Nc2ncccn2)\C1=O

InChI:

InChI=1/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8H,(H,15,16,17)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3455 kcal/mol

Physical Properties
Molecular Weight: 267.244 g/mol	logS: -3.97409	SlogP: 1.5743	Reactive groups: 1

Topological Properties
Globularity: 0.0162336	Sterimol/B1: 2.33797	Sterimol/B2: 3.00668	Sterimol/B3: 3.48
Sterimol/B4: 4.87443	Sterimol/L: 16.0475

Surface and Volume Properties
Accessible surface: 477.333	Positive charged surface: 276.406	Negative charged surface: 200.927	Volume: 235.625
Hydrophobic surface: 341.059	Hydrophilic surface: 136.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.