MMsINC Database Search


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MMsINC code: MMs03853100

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1ccc(cc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11NO2/c18-16(19)12-7-5-11(6-8-12)14-9-13-3-1-2-4-15(13)17-10-14/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1388 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.3692	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 3.62667e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10429	Sterimol/B3: 2.73734
Sterimol/B4: 5.3874	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 467.402	Positive charged surface: 234.713	Negative charged surface: 216.082	Volume: 239.5
Hydrophobic surface: 350.559	Hydrophilic surface: 116.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03853101
PUBCHEM-ZINC06757479