MMsINC Database Search


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

MMsINC code: MMs00541355

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(N2CCCNCC2)cc1

InChI:

InChI=1/C14H16N4O2/c19-18(20)12-4-5-13(14-11(12)3-1-7-16-14)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.017 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.80861	SlogP: 1.9427	Reactive groups: 0

Topological Properties
Globularity: 0.125935	Sterimol/B1: 2.81641	Sterimol/B2: 3.82585	Sterimol/B3: 3.96537
Sterimol/B4: 7.14455	Sterimol/L: 13.4975

Surface and Volume Properties
Accessible surface: 476.82	Positive charged surface: 324.818	Negative charged surface: 146.877	Volume: 252.75
Hydrophobic surface: 354.005	Hydrophilic surface: 122.815

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

MMs00541356
CHEMBLOCK-ZINC04004483