MMsINC Database Search


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MMsINC code: MMs00173748

Type: Neutral
Formula: C₁₅H₉N₅O₂

SMILES:

O=[N+]([O-])c1cc2c(-n3c(nnc3)N=C2c2ccccc2)cc1

InChI:

InChI=1/C15H9N5O2/c21-20(22)11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)17-15-18-16-9-19(13)15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.388 kcal/mol

Physical Properties
Molecular Weight: 291.27 g/mol	logS: -5.43916	SlogP: 2.658	Reactive groups: 0

Topological Properties
Globularity: 0.0360402	Sterimol/B1: 2.78557	Sterimol/B2: 2.81056	Sterimol/B3: 5.46343
Sterimol/B4: 6.56064	Sterimol/L: 13.0354

Surface and Volume Properties
Accessible surface: 470.791	Positive charged surface: 207.688	Negative charged surface: 263.103	Volume: 250.25
Hydrophobic surface: 309.125	Hydrophilic surface: 161.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.