MMsINC Database Search


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MMsINC code: MMs00110954

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1c(cccc1O)\C=N\c1ccc(cc1)C

InChI:

InChI=1/C14H13NO2/c1-10-5-7-12(8-6-10)15-9-11-3-2-4-13(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)=65.8167 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.05964	SlogP: 3.15682	Reactive groups: 0

Topological Properties
Globularity: 0.0275684	Sterimol/B1: 2.66357	Sterimol/B2: 2.75437	Sterimol/B3: 3.89021
Sterimol/B4: 3.96189	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 466.385	Positive charged surface: 281.961	Negative charged surface: 184.424	Volume: 227.375
Hydrophobic surface: 369.429	Hydrophilic surface: 96.956

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.