MMsINC Database Search


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MMsINC code: MMs02398582

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

O=C(NNc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C8H9N3O3/c1-6(12)9-10-7-2-4-8(5-3-7)11(13)14/h2-5,10H,1H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9403 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -2.08185	SlogP: 1.0578	Reactive groups: 0

Topological Properties
Globularity: 0.00691217	Sterimol/B1: 2.37486	Sterimol/B2: 2.37525	Sterimol/B3: 3.12723
Sterimol/B4: 4.64987	Sterimol/L: 13.9659

Surface and Volume Properties
Accessible surface: 386.834	Positive charged surface: 176.821	Negative charged surface: 210.013	Volume: 169.75
Hydrophobic surface: 232.663	Hydrophilic surface: 154.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.