MMsINC Database Search


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MMsINC code: MMs02298836

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1c2ncccc2ccc1-c1ccccc1N

InChI:

InChI=1/C16H14N2O/c1-19-16-13(12-6-2-3-7-14(12)17)9-8-11-5-4-10-18-15(11)16/h2-10H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2884 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.17106	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.146427	Sterimol/B1: 2.30808	Sterimol/B2: 2.46622	Sterimol/B3: 5.45819
Sterimol/B4: 6.91569	Sterimol/L: 14.2808

Surface and Volume Properties
Accessible surface: 466.087	Positive charged surface: 318.312	Negative charged surface: 140.465	Volume: 249.625
Hydrophobic surface: 403.393	Hydrophilic surface: 62.694

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.