MMsINC Database Search


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MMsINC code: MMs02200647

Type: Ionized
Formula: C₈H₆N₇O₃-

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\C=N\Nc1nnn[n-]1

InChI:

InChI=1/C8H6N7O3/c16-15(17)7-4-3-6(18-7)2-1-5-9-10-8-11-13-14-12-8/h1-5H,(H-,10,11,12,13,14)/q-1/b2-1+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.835 kcal/mol

Physical Properties
Molecular Weight: 248.182 g/mol	logS: -2.9425	SlogP: 0.4411	Reactive groups: 0

Topological Properties
Globularity: 1.0648e-07	Sterimol/B1: 2.09745	Sterimol/B2: 2.09872	Sterimol/B3: 2.56741
Sterimol/B4: 6.21074	Sterimol/L: 16.7873

Surface and Volume Properties
Accessible surface: 458.88	Positive charged surface: 161.404	Negative charged surface: 297.476	Volume: 197.875
Hydrophobic surface: 162.953	Hydrophilic surface: 295.927

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

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Parent related molecule:

MMs02200646
NANOSIN-ZINC01954671