MMsINC Database Search


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MMsINC code: MMs03515012

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\1/C=C(CC/1)C

InChI:

InChI=1/C13H14N2O2/c1-9-6-7-10(8-9)14-15-13(17)11-4-2-3-5-12(11)16/h2-5,8,16H,6-7H2,1H3,(H,15,17)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9278 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.456	SlogP: 2.2181	Reactive groups: 0

Topological Properties
Globularity: 0.0112217	Sterimol/B1: 2.35272	Sterimol/B2: 2.46674	Sterimol/B3: 3.73352
Sterimol/B4: 4.73937	Sterimol/L: 15.3568

Surface and Volume Properties
Accessible surface: 468.349	Positive charged surface: 281.268	Negative charged surface: 187.082	Volume: 226.25
Hydrophobic surface: 360.213	Hydrophilic surface: 108.136

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.