MMsINC Database Search


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

MMsINC code: MMs03853072

Type: Neutral
Formula: C₁₉H₁₄N₆O₄

SMILES:

O=[N+]([O-])c1ccc(NC(n2nc([N+](=O)[O-])c3c2cccc3)c2cccnc2)cc
1

InChI:

InChI=1/C19H14N6O4/c26-24(27)15-9-7-14(8-10-15)21-18(13-4-3-11-20-12-13)23-17-6-2-1-5-16(17)19(22-23)25(28)29/h1-12,18,21H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.4 kcal/mol

Physical Properties
Molecular Weight: 390.359 g/mol	logS: -5.43462	SlogP: 4.0022	Reactive groups: 0

Topological Properties
Globularity: 0.240793	Sterimol/B1: 2.4568	Sterimol/B2: 3.29278	Sterimol/B3: 7.52908
Sterimol/B4: 8.23825	Sterimol/L: 15.9015

Surface and Volume Properties
Accessible surface: 615.539	Positive charged surface: 273.609	Negative charged surface: 336.087	Volume: 338
Hydrophobic surface: 409.872	Hydrophilic surface: 205.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.