MMsINC Database Search


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MMsINC code: MMs00129073

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H14N2O/c1-12-11-15(14-9-5-6-10-16(14)18-12)17(20)19-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2313 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.2568	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.0192457	Sterimol/B1: 2.09006	Sterimol/B2: 2.53952	Sterimol/B3: 2.88353
Sterimol/B4: 8.90664	Sterimol/L: 14.84

Surface and Volume Properties
Accessible surface: 494.562	Positive charged surface: 279.567	Negative charged surface: 209.959	Volume: 260.625
Hydrophobic surface: 450.361	Hydrophilic surface: 44.201

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.