MMsINC Database Search


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

MMsINC code: MMs02212427

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)=40.973 kcal/mol

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

Topological Properties
Globularity: 6.36162e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09798	Sterimol/B3: 2.93757
Sterimol/B4: 6.23248	Sterimol/L: 15.6143

Surface and Volume Properties
Accessible surface: 456.644	Positive charged surface: 158.069	Negative charged surface: 298.575	Volume: 198.625
Hydrophobic surface: 159.156	Hydrophilic surface: 297.488

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:

MMs02212426
NANOSIN-ZINC04756456