MMsINC Database Search


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MMsINC code: MMs01085906

Type: Ionized
Formula: C₈H₆N₇O₂-

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\Nc1nnn[n-]1

InChI:

InChI=1/C8H6N7O2/c16-15(17)7-3-1-2-6(4-7)5-9-10-8-11-13-14-12-8/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)=50.9101 kcal/mol

Physical Properties
Molecular Weight: 232.183 g/mol	logS: -2.37385	SlogP: 0.183	Reactive groups: 0

Topological Properties
Globularity: 2.7584e-07	Sterimol/B1: 2.09803	Sterimol/B2: 2.09854	Sterimol/B3: 2.56884
Sterimol/B4: 6.07342	Sterimol/L: 15.5272

Surface and Volume Properties
Accessible surface: 421.678	Positive charged surface: 148.727	Negative charged surface: 272.95	Volume: 191.125
Hydrophobic surface: 155.581	Hydrophilic surface: 266.097

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

search links for this molecule:

Parent related molecule:

MMs01085905
CHEMSTAR-ZINC03898311