MMsINC Database Search


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

NCID-ZINC04522716

MMsINC code: MMs02389373

Type: Tautomer
Formula: C₅H₅N₇+2

SMILES:

[nH+]1c2ncnc(N)c2[nH]c1[N+]#N

InChI:

InChI=1/C5H3N7/c6-3-2-4(9-1-8-3)11-5(10-2)12-7/h1,6-7H/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4666 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.144 g/mol	logS: -2.12205	SlogP: -0.16122	Reactive groups: 0

Topological Properties
Globularity: 1.7375e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09777	Sterimol/B3: 2.27738
Sterimol/B4: 5.74985	Sterimol/L: 10.7421

Surface and Volume Properties
Accessible surface: 324.436	Positive charged surface: 210.964	Negative charged surface: 113.472	Volume: 136.25
Hydrophobic surface: 22.1334	Hydrophilic surface: 302.3026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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:

Parent related molecule:

MMs02389372
NCID-ZINC04522716