MMsINC Database Search


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

MMsINC code: MMs02612682

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

[nH]1nc(c(c1)-c1nc2c(nc1)cccc2)-c1ccncc1

InChI:

InChI=1/C16H11N5/c1-2-4-14-13(3-1)18-10-15(20-14)12-9-19-21-16(12)11-5-7-17-8-6-11/h1-10H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.799 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -2.65234	SlogP: 3.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0451912	Sterimol/B1: 2.57081	Sterimol/B2: 3.33614	Sterimol/B3: 5.09367
Sterimol/B4: 5.60317	Sterimol/L: 12.7006

Surface and Volume Properties
Accessible surface: 462.442	Positive charged surface: 289.118	Negative charged surface: 173.324	Volume: 257.625
Hydrophobic surface: 327.648	Hydrophilic surface: 134.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.