MMsINC Database Search


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MMsINC code: MMs00786339

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

[O-][n+]1c2CCCc2[n+]([O-])cc1-c1ccccc1

InChI:

InChI=1/C13H12N2O2/c16-14-9-13(10-5-2-1-3-6-10)15(17)12-8-4-7-11(12)14/h1-3,5-6,9H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8265 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.65687	SlogP: 1.10904	Reactive groups: 0

Topological Properties
Globularity: 0.0279978	Sterimol/B1: 2.78101	Sterimol/B2: 2.9193	Sterimol/B3: 3.48463
Sterimol/B4: 5.28741	Sterimol/L: 13.6665

Surface and Volume Properties
Accessible surface: 425.584	Positive charged surface: 222.201	Negative charged surface: 199.3	Volume: 213.625
Hydrophobic surface: 367.533	Hydrophilic surface: 58.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.