MMsINC Database Search


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MMsINC code: MMs00844678

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1ccc(cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N2O/c17-11-7-5-10(6-8-11)9-14-15-12-3-1-2-4-13(12)16-14/h1-8,17H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5495 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.07738	SlogP: 2.85927	Reactive groups: 0

Topological Properties
Globularity: 0.101825	Sterimol/B1: 2.9873	Sterimol/B2: 3.90268	Sterimol/B3: 4.17345
Sterimol/B4: 4.54919	Sterimol/L: 14.2908

Surface and Volume Properties
Accessible surface: 456.572	Positive charged surface: 275.388	Negative charged surface: 181.184	Volume: 220.875
Hydrophobic surface: 364.876	Hydrophilic surface: 91.696

Pharmacophoric Properties
Hydrogen bond donors: 3	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.