MMsINC Database Search


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MMsINC code: MMs00758051

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H11NO/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2231 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.64964	SlogP: 3.41857	Reactive groups: 0

Topological Properties
Globularity: 0.118024	Sterimol/B1: 2.26178	Sterimol/B2: 3.95608	Sterimol/B3: 3.95733
Sterimol/B4: 5.16584	Sterimol/L: 12.9707

Surface and Volume Properties
Accessible surface: 438.416	Positive charged surface: 249.174	Negative charged surface: 189.241	Volume: 210
Hydrophobic surface: 401.153	Hydrophilic surface: 37.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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.