MMsINC Database Search


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MMsINC code: MMs00484651

Type: Ionized
Formula: C₈H₁₀N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C[NH3+]

InChI:

InChI=1/C8H9N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5,9H2,(H,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6905 kcal/mol

Physical Properties
Molecular Weight: 196.186 g/mol	logS: -2.04417	SlogP: -0.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0118447	Sterimol/B1: 2.31368	Sterimol/B2: 2.4759	Sterimol/B3: 2.77385
Sterimol/B4: 4.89312	Sterimol/L: 13.9117

Surface and Volume Properties
Accessible surface: 391.143	Positive charged surface: 226.395	Negative charged surface: 164.748	Volume: 174.625
Hydrophobic surface: 182.262	Hydrophilic surface: 208.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs00484650
BACHEM-ZINC04181880