MMsINC Database Search


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MMsINC code: MMs00410262

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1ccc(cc1)Cn1c2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8546 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.10454	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.117507	Sterimol/B1: 2.60112	Sterimol/B2: 3.09945	Sterimol/B3: 4.41378
Sterimol/B4: 5.85133	Sterimol/L: 12.9791

Surface and Volume Properties
Accessible surface: 433.503	Positive charged surface: 259.996	Negative charged surface: 173.507	Volume: 224.25
Hydrophobic surface: 342.326	Hydrophilic surface: 91.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.