MMsINC Database Search


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MMsINC code: MMs00598116

Type: Neutral
Formula: C₇H₉N₂O₂+

SMILES:

O=C(NO)c1ccc[n+](c1)C

InChI:

InChI=1/C7H8N2O2/c1-9-4-2-3-6(5-9)7(10)8-11/h2-5H,1H3,(H-,8,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.61 kcal/mol

Physical Properties
Molecular Weight: 153.161 g/mol	logS: -0.05187	SlogP: -0.0107	Reactive groups: 0

Topological Properties
Globularity: 0.012129	Sterimol/B1: 2.10233	Sterimol/B2: 2.51315	Sterimol/B3: 2.87158
Sterimol/B4: 5.41169	Sterimol/L: 11.6289

Surface and Volume Properties
Accessible surface: 337.308	Positive charged surface: 243.698	Negative charged surface: 93.6104	Volume: 144
Hydrophobic surface: 157.967	Hydrophilic surface: 179.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.