MMsINC Database Search


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MMsINC code: MMs02289258

Type: Neutral
Formula: C₁₁H₇NO₂

SMILES:

O1Cc2c(nc3c(c2)cccc3)C1=O

InChI:

InChI=1/C11H7NO2/c13-11-10-8(6-14-11)5-7-3-1-2-4-9(7)12-10/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3309 kcal/mol

Physical Properties
Molecular Weight: 185.182 g/mol	logS: -2.63047	SlogP: 2.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0112751	Sterimol/B1: 2.37691	Sterimol/B2: 2.37918	Sterimol/B3: 3.23291
Sterimol/B4: 5.03639	Sterimol/L: 11.1958

Surface and Volume Properties
Accessible surface: 364.17	Positive charged surface: 197.198	Negative charged surface: 161.436	Volume: 169.125
Hydrophobic surface: 243.412	Hydrophilic surface: 120.758

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.