MMsINC Database Search


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MMsINC code: MMs00111396

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1c(cccc1O)\C=N\c1ccccc1C

InChI:

InChI=1/C14H13NO2/c1-10-5-2-3-7-12(10)15-9-11-6-4-8-13(16)14(11)17/h2-9,16-17H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2178 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.74619	SlogP: 3.15682	Reactive groups: 0

Topological Properties
Globularity: 0.0559655	Sterimol/B1: 2.19839	Sterimol/B2: 2.24989	Sterimol/B3: 3.90865
Sterimol/B4: 6.18194	Sterimol/L: 14.1851

Surface and Volume Properties
Accessible surface: 459.187	Positive charged surface: 283.565	Negative charged surface: 175.623	Volume: 226.5
Hydrophobic surface: 369.173	Hydrophilic surface: 90.014

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.