MMsINC Database Search


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MMsINC code: MMs00055590

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1ccccc1-c1cccnc1

InChI:

InChI=1/C12H9NO/c14-9-11-4-1-2-6-12(11)10-5-3-7-13-8-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8154 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.55923	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 0.060329	Sterimol/B1: 2.70397	Sterimol/B2: 2.95182	Sterimol/B3: 3.54568
Sterimol/B4: 5.37201	Sterimol/L: 12.0681

Surface and Volume Properties
Accessible surface: 375.428	Positive charged surface: 220.511	Negative charged surface: 150.734	Volume: 181.625
Hydrophobic surface: 305.331	Hydrophilic surface: 70.097

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.