MMsINC Database Search


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MMsINC code: MMs00635522

Type: Neutral
Formula: C₁₆H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nn(cc1C#N)-c1ccccc1

InChI:

InChI=1/C16H10N4O2/c17-10-13-11-19(14-4-2-1-3-5-14)18-16(13)12-6-8-15(9-7-12)20(21)22/h1-9,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8778 kcal/mol

Physical Properties
Molecular Weight: 290.282 g/mol	logS: -5.07513	SlogP: 3.31918	Reactive groups: 0

Topological Properties
Globularity: 0.013972	Sterimol/B1: 2.48819	Sterimol/B2: 2.84044	Sterimol/B3: 3.39222
Sterimol/B4: 7.01046	Sterimol/L: 16.7213

Surface and Volume Properties
Accessible surface: 517.842	Positive charged surface: 210.918	Negative charged surface: 306.924	Volume: 265.25
Hydrophobic surface: 337.544	Hydrophilic surface: 180.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.