MMsINC Database Search


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MMsINC code: MMs03224786

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

o1c(ccc1\C=C\C(=O)c1cccnc1)C

InChI:

InChI=1/C13H11NO2/c1-10-4-5-12(16-10)6-7-13(15)11-3-2-8-14-9-11/h2-9H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9975 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.77033	SlogP: 2.87912	Reactive groups: 1

Topological Properties
Globularity: 0.00425263	Sterimol/B1: 2.10418	Sterimol/B2: 2.24356	Sterimol/B3: 2.5123
Sterimol/B4: 6.03362	Sterimol/L: 14.568

Surface and Volume Properties
Accessible surface: 449.399	Positive charged surface: 264.263	Negative charged surface: 185.135	Volume: 211.625
Hydrophobic surface: 392.53	Hydrophilic surface: 56.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.