MMsINC Database Search


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

MMsINC code: MMs03168771

Type: Neutral
Formula: C₁₈H₁₄N₈

SMILES:

[nH]1ccnc1N=Nc1ccc(cc1)-c1ccc(N=Nc2[nH]ccn2)cc1

InChI:

InChI=1/C18H14N8/c1-5-15(23-25-17-19-9-10-20-17)6-2-13(1)14-3-7-16(8-4-14)24-26-18-21-11-12-22-18/h1-12H,(H,19,20)(H,21,22)/b25-23+,26-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2867 kcal/mol

Physical Properties
Molecular Weight: 342.366 g/mol	logS: -6.00878	SlogP: 5.6306	Reactive groups: 0

Topological Properties
Globularity: 1.87149e-07	Sterimol/B1: 2.09767	Sterimol/B2: 2.10311	Sterimol/B3: 2.69295
Sterimol/B4: 5.50693	Sterimol/L: 23.1647

Surface and Volume Properties
Accessible surface: 635.01	Positive charged surface: 378.216	Negative charged surface: 245.723	Volume: 321.125
Hydrophobic surface: 456.39	Hydrophilic surface: 178.62

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.