MMsINC Database Search


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

MMsINC code: MMs02475200

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C/c1ccccc1)cccc2

InChI:

InChI=1/C16H12N6/c1-2-6-11(7-3-1)10-17-21-16-19-15-14(20-22-16)12-8-4-5-9-13(12)18-15/h1-10H,(H2,18,19,21,22)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.433 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -5.37421	SlogP: 2.9521	Reactive groups: 0

Topological Properties
Globularity: 0.0138496	Sterimol/B1: 2.40708	Sterimol/B2: 2.42582	Sterimol/B3: 3.05757
Sterimol/B4: 6.02226	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 528.093	Positive charged surface: 293.011	Negative charged surface: 229.318	Volume: 270.125
Hydrophobic surface: 388.135	Hydrophilic surface: 139.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.