MMsINC Database Search


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MMsINC code: MMs03095179

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1n(c2c(cccc2)c1\C=N\c1cc(ccc1)CO)C

InChI:

InChI=1/C17H16N2O2/c1-19-16-8-3-2-7-14(16)15(17(19)21)10-18-13-6-4-5-12(9-13)11-20/h2-10,20-21H,11H2,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8205 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.21386	SlogP: 3.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0509452	Sterimol/B1: 2.34483	Sterimol/B2: 3.06081	Sterimol/B3: 4.15175
Sterimol/B4: 7.68573	Sterimol/L: 15.7393

Surface and Volume Properties
Accessible surface: 541.578	Positive charged surface: 343.508	Negative charged surface: 192.509	Volume: 277.875
Hydrophobic surface: 427.891	Hydrophilic surface: 113.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.