MMsINC Database Search


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MMsINC code: MMs01094492

Type: Ionized
Formula: C₆H₄N₇O₃-

SMILES:

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

InChI:

InChI=1/C6H4N7O3/c14-13(15)5-2-1-4(16-5)3-7-8-6-9-11-12-10-6/h1-3H,(H-,8,9,10,11,12)/q-1/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3654 kcal/mol

Physical Properties
Molecular Weight: 222.144 g/mol	logS: -2.43668	SlogP: -0.224	Reactive groups: 0

Topological Properties
Globularity: 9.71615e-08	Sterimol/B1: 2.09716	Sterimol/B2: 2.09827	Sterimol/B3: 3.1559
Sterimol/B4: 6.05744	Sterimol/L: 12.8815

Surface and Volume Properties
Accessible surface: 392.437	Positive charged surface: 134.382	Negative charged surface: 258.055	Volume: 167.125
Hydrophobic surface: 110.973	Hydrophilic surface: 281.464

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:

MMs01094491
CHEMSTAR-ZINC04065900