MMsINC Database Search


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MMsINC code: MMs02213909

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\O

InChI:

InChI=1/C11H9NO2/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12-14/h1-7,13-14H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4579 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.72214	SlogP: 2.3535	Reactive groups: 0

Topological Properties
Globularity: 0.00451233	Sterimol/B1: 2.10221	Sterimol/B2: 2.23173	Sterimol/B3: 3.54599
Sterimol/B4: 5.73764	Sterimol/L: 12.146

Surface and Volume Properties
Accessible surface: 380.603	Positive charged surface: 212.904	Negative charged surface: 156.627	Volume: 178.125
Hydrophobic surface: 251.605	Hydrophilic surface: 128.998

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: no related molecules available.