MMsINC Database Search


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MMsINC code: MMs02344799

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1cc(\N=C\c2ccccc2O)ccc1C

InChI:

InChI=1/C14H13NO2/c1-10-6-7-12(8-14(10)17)15-9-11-4-2-3-5-13(11)16/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)=61.3041 kcal/mol

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

Topological Properties
Globularity: 0.0294171	Sterimol/B1: 2.64507	Sterimol/B2: 3.00524	Sterimol/B3: 3.23732
Sterimol/B4: 4.24193	Sterimol/L: 15.1449

Surface and Volume Properties
Accessible surface: 463.939	Positive charged surface: 281.53	Negative charged surface: 182.408	Volume: 226.875
Hydrophobic surface: 370.073	Hydrophilic surface: 93.866

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.