MMsINC Database Search


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MMsINC code: MMs02341425

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)c1cc2c(cc1)c(N)ccc2

InChI:

InChI=1/C11H9NO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-6H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.632 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.95304	SlogP: 2.1202	Reactive groups: 0

Topological Properties
Globularity: 1.33579e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09886	Sterimol/B3: 2.77012
Sterimol/B4: 5.73515	Sterimol/L: 12.1145

Surface and Volume Properties
Accessible surface: 367.206	Positive charged surface: 199.371	Negative charged surface: 156.764	Volume: 175
Hydrophobic surface: 220.37	Hydrophilic surface: 146.836

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02341426
NCID-ZINC01715593