MMsINC Database Search


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MMsINC code: MMs02460527

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

[O-][n+]1c(cccc1\C=C/c1[n+]([O-])cccc1)C

InChI:

InChI=1/C13H12N2O2/c1-11-5-4-7-13(15(11)17)9-8-12-6-2-3-10-14(12)16/h2-10H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.799 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.40169	SlogP: 1.43222	Reactive groups: 0

Topological Properties
Globularity: 0.312114	Sterimol/B1: 2.05293	Sterimol/B2: 2.50256	Sterimol/B3: 5.34569
Sterimol/B4: 7.11289	Sterimol/L: 10.7072

Surface and Volume Properties
Accessible surface: 412.478	Positive charged surface: 240.688	Negative charged surface: 171.79	Volume: 220.625
Hydrophobic surface: 380.028	Hydrophilic surface: 32.45

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.