MMsINC Database Search


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MMsINC code: MMs01094474

Type: Neutral
Formula: C₇H₆N₇-

SMILES:

n1nn[n-]c1N\N=C\c1ccncc1

InChI:

InChI=1/C7H6N7/c1-3-8-4-2-6(1)5-9-10-7-11-13-14-12-7/h1-5H,(H-,10,11,12,13,14)/q-1/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7413 kcal/mol

Physical Properties
Molecular Weight: 188.174 g/mol	logS: -0.32548	SlogP: -0.3302	Reactive groups: 0

Topological Properties
Globularity: 1.35849e-08	Sterimol/B1: 2.09723	Sterimol/B2: 2.09732	Sterimol/B3: 2.99497
Sterimol/B4: 4.81133	Sterimol/L: 13.7453

Surface and Volume Properties
Accessible surface: 380.1	Positive charged surface: 197.844	Negative charged surface: 182.256	Volume: 163.875
Hydrophobic surface: 179.002	Hydrophilic surface: 201.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Ions/Tautomers related molecules

MMs01094477
CHEMSTAR-ZINC04065884