MMsINC Database Search


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MMsINC code: MMs00760906

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)C1CC1

InChI:

InChI=1/C11H12N2O3/c1-7-6-9(13(15)16)4-5-10(7)12-11(14)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7766 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.84653	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0376284	Sterimol/B1: 1.97722	Sterimol/B2: 2.60333	Sterimol/B3: 2.93245
Sterimol/B4: 6.8207	Sterimol/L: 13.958

Surface and Volume Properties
Accessible surface: 429.062	Positive charged surface: 222.335	Negative charged surface: 206.727	Volume: 203.125
Hydrophobic surface: 274.095	Hydrophilic surface: 154.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.