MMsINC Database Search


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MMsINC code: MMs00581518

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O(c1ccc(cc1)C=O)c1cccnc1

InChI:

InChI=1/C12H9NO2/c14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9879 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -1.91556	SlogP: 2.6864	Reactive groups: 1

Topological Properties
Globularity: 0.103401	Sterimol/B1: 2.27504	Sterimol/B2: 2.41434	Sterimol/B3: 4.3098
Sterimol/B4: 5.02198	Sterimol/L: 12.9459

Surface and Volume Properties
Accessible surface: 405.317	Positive charged surface: 261.161	Negative charged surface: 144.156	Volume: 192.75
Hydrophobic surface: 326.133	Hydrophilic surface: 79.184

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.