MMsINC Database Search


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MMsINC code: MMs03917362

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)=105.365 kcal/mol

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

Topological Properties
Globularity: 0.101164	Sterimol/B1: 2.95674	Sterimol/B2: 3.38246	Sterimol/B3: 4.06049
Sterimol/B4: 5.84133	Sterimol/L: 13.9273

Surface and Volume Properties
Accessible surface: 476.375	Positive charged surface: 295.965	Negative charged surface: 180.411	Volume: 254
Hydrophobic surface: 317.733	Hydrophilic surface: 158.642

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.