MMsINC Database Search


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MMsINC code: MMs00600917

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C17H16N2O/c1-12-16(15-5-3-4-6-17(15)19-12)11-18-13-7-9-14(20-2)10-8-13/h3-11,19H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3816 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.96329	SlogP: 4.23552	Reactive groups: 0

Topological Properties
Globularity: 0.0253977	Sterimol/B1: 2.15131	Sterimol/B2: 2.38931	Sterimol/B3: 3.49249
Sterimol/B4: 7.97314	Sterimol/L: 16.7489

Surface and Volume Properties
Accessible surface: 524.686	Positive charged surface: 329.977	Negative charged surface: 188.895	Volume: 271.875
Hydrophobic surface: 472.013	Hydrophilic surface: 52.673

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.