MMsINC Database Search


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

MMsINC code: MMs03927727

Type: Neutral
Formula: C₁₆H₁₀N₄O₂

SMILES:

O=C(C(=O)c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2088 kcal/mol

Physical Properties
Molecular Weight: 290.282 g/mol	logS: -4.29208	SlogP: 2.5048	Reactive groups: 1

Topological Properties
Globularity: 6.59704e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09816	Sterimol/B3: 3.67889
Sterimol/B4: 4.41066	Sterimol/L: 17.8935

Surface and Volume Properties
Accessible surface: 524.092	Positive charged surface: 285.228	Negative charged surface: 238.865	Volume: 262.125
Hydrophobic surface: 375.147	Hydrophilic surface: 148.945

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.