MMsINC Database Search


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MMsINC code: MMs02997022

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1c(cccc1\C=N\c1ccccc1O)CC=C

InChI:

InChI=1/C16H15NO2/c1-2-6-12-7-5-8-13(16(12)19)11-17-14-9-3-4-10-15(14)18/h2-5,7-11,18-19H,1,6H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9562 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.74388	SlogP: 3.57687	Reactive groups: 0

Topological Properties
Globularity: 0.0440101	Sterimol/B1: 2.32604	Sterimol/B2: 2.43342	Sterimol/B3: 3.62271
Sterimol/B4: 6.96046	Sterimol/L: 15.6003

Surface and Volume Properties
Accessible surface: 504.355	Positive charged surface: 313.809	Negative charged surface: 190.546	Volume: 258.25
Hydrophobic surface: 376.542	Hydrophilic surface: 127.813

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.