MMsINC Database Search


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

MMsINC code: MMs02816407

Type: Neutral
Formula: C₁₆H₁₀N₄

SMILES:

[nH]1c2c(c3c4[nH]c5ncccc5c4ncc13)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4447 kcal/mol

Physical Properties
Molecular Weight: 258.284 g/mol	logS: -4.82018	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 1.9792e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.10174	Sterimol/B3: 2.5313
Sterimol/B4: 7.28116	Sterimol/L: 14.9388

Surface and Volume Properties
Accessible surface: 462.122	Positive charged surface: 276.508	Negative charged surface: 168.099	Volume: 242
Hydrophobic surface: 388.585	Hydrophilic surface: 73.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.