MMsINC Database Search


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MMsINC code: MMs00093522

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(=O)C

InChI:

InChI=1/C13H9NO2/c1-8(15)14-11-7-3-5-9-4-2-6-10(12(9)11)13(14)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9837 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.87593	SlogP: 2.3465	Reactive groups: 0

Topological Properties
Globularity: 0.00953903	Sterimol/B1: 2.37464	Sterimol/B2: 2.37547	Sterimol/B3: 4.50977
Sterimol/B4: 5.50296	Sterimol/L: 11.9122

Surface and Volume Properties
Accessible surface: 385.419	Positive charged surface: 205.086	Negative charged surface: 170.498	Volume: 199
Hydrophobic surface: 316.086	Hydrophilic surface: 69.333

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.