MMsINC Database Search


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

MMsINC code: MMs01094477

Type: Tautomer
Formula: C₇H₇N₇

SMILES:

[nH]1nnnc1N\N=C/c1ccncc1

InChI:

InChI=1/C7H7N7/c1-3-8-4-2-6(1)5-9-10-7-11-13-14-12-7/h1-5H,(H2,10,11,12,13,14)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9249 kcal/mol

Physical Properties
Molecular Weight: 189.182 g/mol	logS: -0.30109	SlogP: 0.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0264676	Sterimol/B1: 2.097	Sterimol/B2: 2.94307	Sterimol/B3: 3.54446
Sterimol/B4: 4.93495	Sterimol/L: 12.7501

Surface and Volume Properties
Accessible surface: 373.716	Positive charged surface: 224.54	Negative charged surface: 115.32	Volume: 166.25
Hydrophobic surface: 205.517	Hydrophilic surface: 168.199

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs01094474
CHEMSTAR-ZINC04065884