MMsINC Database Search


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

MMsINC code: MMs02610789

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

n1c(cc(nc1-c1ccncc1)Nc1ncccn1)-c1ccncc1

InChI:

InChI=1/C18H13N7/c1-6-21-18(22-7-1)25-16-12-15(13-2-8-19-9-3-13)23-17(24-16)14-4-10-20-11-5-14/h1-12H,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3697 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -4.28848	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.000467445	Sterimol/B1: 2.097	Sterimol/B2: 2.29279	Sterimol/B3: 3.61944
Sterimol/B4: 8.62508	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 547.925	Positive charged surface: 390.243	Negative charged surface: 147.34	Volume: 307.875
Hydrophobic surface: 434.424	Hydrophilic surface: 113.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.