MMsINC Database Search


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

MMsINC code: MMs00089073

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(-n2nncc2-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.773 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -4.24446	SlogP: 2.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0662018	Sterimol/B1: 2.47937	Sterimol/B2: 2.50126	Sterimol/B3: 3.4651
Sterimol/B4: 7.98851	Sterimol/L: 13.397

Surface and Volume Properties
Accessible surface: 454.958	Positive charged surface: 195.377	Negative charged surface: 259.581	Volume: 238.125
Hydrophobic surface: 317.953	Hydrophilic surface: 137.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.