MMsINC Database Search


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MMsINC code: MMs03217016

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C13H11NO/c1-14-12-5-3-2-4-10(12)11-7-6-9(15)8-13(11)14/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5624 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.05352	SlogP: 3.3963	Reactive groups: 0

Topological Properties
Globularity: 0.0122027	Sterimol/B1: 1.969	Sterimol/B2: 2.18127	Sterimol/B3: 2.51206
Sterimol/B4: 7.15102	Sterimol/L: 12.4984

Surface and Volume Properties
Accessible surface: 397.726	Positive charged surface: 233.189	Negative charged surface: 153.14	Volume: 198.125
Hydrophobic surface: 345.907	Hydrophilic surface: 51.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.