MMsINC Database Search


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MMsINC code: MMs02129221

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc2c([nH]c(C)c2CC)cc1

InChI:

InChI=1/C11H12N2O2/c1-3-9-7(2)12-11-5-4-8(13(14)15)6-10(9)11/h4-6,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1408 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -3.45409	SlogP: 2.94689	Reactive groups: 0

Topological Properties
Globularity: 0.0556237	Sterimol/B1: 2.06612	Sterimol/B2: 2.42274	Sterimol/B3: 3.49241
Sterimol/B4: 6.5327	Sterimol/L: 11.9822

Surface and Volume Properties
Accessible surface: 400.01	Positive charged surface: 211.148	Negative charged surface: 185.068	Volume: 195.625
Hydrophobic surface: 267.704	Hydrophilic surface: 132.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.