MMsINC Database Search


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

MMsINC code: MMs02442112

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N\N=C/c2c3c(ncc2)cccc3)cc1

InChI:

InChI=1/C16H12N4O2/c21-20(22)14-7-5-13(6-8-14)19-18-11-12-9-10-17-16-4-2-1-3-15(12)16/h1-11,19H/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.958 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -4.38568	SlogP: 3.589	Reactive groups: 0

Topological Properties
Globularity: 0.0166198	Sterimol/B1: 2.23603	Sterimol/B2: 2.61413	Sterimol/B3: 3.34693
Sterimol/B4: 5.86301	Sterimol/L: 17.4928

Surface and Volume Properties
Accessible surface: 514.881	Positive charged surface: 264.155	Negative charged surface: 244.89	Volume: 267.375
Hydrophobic surface: 372.764	Hydrophilic surface: 142.117

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.