MMsINC Database Search


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MMsINC code: MMs03455470

Type: Neutral
Formula: C₁₁H₉N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C(n1ncnc1)n1ncnc1

InChI:

InChI=1/C11H9N7O2/c19-18(20)10-3-1-9(2-4-10)11(16-7-12-5-14-16)17-8-13-6-15-17/h1-8,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9371 kcal/mol

Physical Properties
Molecular Weight: 271.24 g/mol	logS: -2.6031	SlogP: 0.9685	Reactive groups: 0

Topological Properties
Globularity: 0.233571	Sterimol/B1: 2.50796	Sterimol/B2: 5.12851	Sterimol/B3: 5.45556
Sterimol/B4: 5.50487	Sterimol/L: 11.9759

Surface and Volume Properties
Accessible surface: 459.333	Positive charged surface: 266.387	Negative charged surface: 192.946	Volume: 230.5
Hydrophobic surface: 241.646	Hydrophilic surface: 217.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.