MMsINC Database Search


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MMsINC code: MMs03864775

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1ccccc1/C(=N/O)/C=C/c1ccc(cc1)C

InChI:

InChI=1/C16H15NO2/c1-12-6-8-13(9-7-12)10-11-15(17-19)14-4-2-3-5-16(14)18/h2-11,18-19H,1H3/b11-10+,17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0971 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.8907	SlogP: 3.59232	Reactive groups: 0

Topological Properties
Globularity: 0.0564479	Sterimol/B1: 2.84211	Sterimol/B2: 3.43956	Sterimol/B3: 4.2361
Sterimol/B4: 6.13419	Sterimol/L: 15.6461

Surface and Volume Properties
Accessible surface: 514.019	Positive charged surface: 292.965	Negative charged surface: 221.054	Volume: 255
Hydrophobic surface: 406.927	Hydrophilic surface: 107.092

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.