MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00589224

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C14H10N4O2/c19-18(20)11-5-3-4-10(8-11)17-14-12-6-1-2-7-13(12)15-9-16-14/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2702 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -4.85623	SlogP: 3.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0280344	Sterimol/B1: 2.47421	Sterimol/B2: 2.96266	Sterimol/B3: 3.3773
Sterimol/B4: 6.02276	Sterimol/L: 14.4859

Surface and Volume Properties
Accessible surface: 463.371	Positive charged surface: 232.967	Negative charged surface: 224.996	Volume: 236.75
Hydrophobic surface: 312.366	Hydrophilic surface: 151.005

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.