MMsINC Database Search


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MMsINC code: MMs00078234

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1cccc1CNc1cc(nc2c1cccc2)C

InChI:

InChI=1/C15H14N2O/c1-11-9-15(16-10-12-5-4-8-18-12)13-6-2-3-7-14(13)17-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5341 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.60274	SlogP: 4.01472	Reactive groups: 0

Topological Properties
Globularity: 0.0430598	Sterimol/B1: 2.09322	Sterimol/B2: 3.02936	Sterimol/B3: 3.47996
Sterimol/B4: 8.89271	Sterimol/L: 13.8683

Surface and Volume Properties
Accessible surface: 481.694	Positive charged surface: 266.967	Negative charged surface: 209.135	Volume: 239.875
Hydrophobic surface: 439.006	Hydrophilic surface: 42.688

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.