MMsINC Database Search


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MMsINC code: MMs00139966

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2occc2)cc1

InChI:

InChI=1/C17H11N3O3/c21-16(14-4-2-10-22-14)19-12-7-5-11(6-8-12)17-20-15-13(23-17)3-1-9-18-15/h1-10H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6958 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -6.87359	SlogP: 3.7351	Reactive groups: 0

Topological Properties
Globularity: 0.00583982	Sterimol/B1: 2.47096	Sterimol/B2: 2.62779	Sterimol/B3: 3.67613
Sterimol/B4: 3.96725	Sterimol/L: 19.4645

Surface and Volume Properties
Accessible surface: 540.803	Positive charged surface: 299.903	Negative charged surface: 240.901	Volume: 273.375
Hydrophobic surface: 424.866	Hydrophilic surface: 115.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.