MMsINC Database Search


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MMsINC code: MMs02794759

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1cc(Nc2ncnc(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C16H12N4O2/c21-20(22)14-8-4-7-13(9-14)19-16-10-15(17-11-18-16)12-5-2-1-3-6-12/h1-11H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.55 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -5.40473	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.0171164	Sterimol/B1: 2.76664	Sterimol/B2: 3.07565	Sterimol/B3: 4.05083
Sterimol/B4: 4.89959	Sterimol/L: 16.5227

Surface and Volume Properties
Accessible surface: 517.394	Positive charged surface: 261.426	Negative charged surface: 250.561	Volume: 266.75
Hydrophobic surface: 365.411	Hydrophilic surface: 151.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.