MMsINC Database Search


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MMsINC code: MMs00104984

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1c2c(cccc2)C(Nc2ccccc2)=CC1=O

InChI:

InChI=1/C15H11NO2/c17-15-10-13(16-11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-15/h1-10,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5039 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.42735	SlogP: 3.0586	Reactive groups: 0

Topological Properties
Globularity: 0.133036	Sterimol/B1: 2.93982	Sterimol/B2: 3.9408	Sterimol/B3: 4.06455
Sterimol/B4: 5.87204	Sterimol/L: 12.228

Surface and Volume Properties
Accessible surface: 436.23	Positive charged surface: 238.032	Negative charged surface: 198.198	Volume: 227.125
Hydrophobic surface: 351.879	Hydrophilic surface: 84.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.