MMsINC Database Search


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MMsINC code: MMs02334512

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1nc(c2c(c1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5257 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.52212	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.0472836	Sterimol/B1: 2.85732	Sterimol/B2: 2.86301	Sterimol/B3: 5.80349
Sterimol/B4: 6.13511	Sterimol/L: 12.3869

Surface and Volume Properties
Accessible surface: 466.66	Positive charged surface: 238.455	Negative charged surface: 214.381	Volume: 236.625
Hydrophobic surface: 349.089	Hydrophilic surface: 117.571

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

MMs02334513
NCID-ZINC01706097