MMsINC Database Search


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MMsINC code: MMs00479889

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

OC1=CC(=O)N2C(=C1)C=Cc1c2cccc1

InChI:

InChI=1/C13H9NO2/c15-11-7-10-6-5-9-3-1-2-4-12(9)14(10)13(16)8-11/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.648 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.00931	SlogP: 2.3858	Reactive groups: 0

Topological Properties
Globularity: 1.0507e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09941	Sterimol/B3: 3.73935
Sterimol/B4: 5.08271	Sterimol/L: 12.6194

Surface and Volume Properties
Accessible surface: 387.027	Positive charged surface: 203.863	Negative charged surface: 183.163	Volume: 194.875
Hydrophobic surface: 309.145	Hydrophilic surface: 77.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.