MMsINC Database Search


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MMsINC code: MMs03952421

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

Oc1ccc2c(cccc2)c1C=N

InChI:

InChI=1/C11H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,12-13H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8547 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -3.10768	SlogP: 2.54307	Reactive groups: 0

Topological Properties
Globularity: 0.00544681	Sterimol/B1: 2.097	Sterimol/B2: 2.24263	Sterimol/B3: 3.6195
Sterimol/B4: 4.9201	Sterimol/L: 10.773

Surface and Volume Properties
Accessible surface: 358.909	Positive charged surface: 208.902	Negative charged surface: 138.935	Volume: 169.875
Hydrophobic surface: 252.644	Hydrophilic surface: 106.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.