MMsINC Database Search


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

MMsINC code: MMs02268707

Type: Neutral
Formula: C₁₆H₁₀N₄

SMILES:

[nH]1c2c3c4c([nH]c3cnc2c2ncccc12)cccc4

InChI:

InChI=1/C16H10N4/c1-2-5-10-9(4-1)13-12(19-10)8-18-16-14-11(20-15(13)16)6-3-7-17-14/h1-8,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7578 kcal/mol

Physical Properties
Molecular Weight: 258.284 g/mol	logS: -3.07936	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 5.3635e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09956	Sterimol/B3: 2.54574
Sterimol/B4: 7.48462	Sterimol/L: 14.7318

Surface and Volume Properties
Accessible surface: 465.172	Positive charged surface: 273.098	Negative charged surface: 181.218	Volume: 241.5
Hydrophobic surface: 381.069	Hydrophilic surface: 84.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.