MMsINC Database Search


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MMsINC code: MMs00617808

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1ccccc1C)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1616 kcal/mol

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

Topological Properties
Globularity: 0.0151707	Sterimol/B1: 2.08182	Sterimol/B2: 2.14743	Sterimol/B3: 3.20093
Sterimol/B4: 6.79074	Sterimol/L: 16.1241

Surface and Volume Properties
Accessible surface: 502.465	Positive charged surface: 279.011	Negative charged surface: 218.424	Volume: 261.375
Hydrophobic surface: 449.354	Hydrophilic surface: 53.111

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.