MMsINC Database Search


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MMsINC code: MMs00111638

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1c(cccc1O)\C=N\c1cc(ccc1)C

InChI:

InChI=1/C14H13NO2/c1-10-4-2-6-12(8-10)15-9-11-5-3-7-13(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)=65.838 kcal/mol

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

Topological Properties
Globularity: 0.0384846	Sterimol/B1: 2.55087	Sterimol/B2: 2.62341	Sterimol/B3: 3.56052
Sterimol/B4: 5.60964	Sterimol/L: 14.5892

Surface and Volume Properties
Accessible surface: 462.202	Positive charged surface: 282.447	Negative charged surface: 179.755	Volume: 227.125
Hydrophobic surface: 364.966	Hydrophilic surface: 97.236

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.