MMsINC Database Search


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MMsINC code: MMs03249674

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O1c2c(C=C(/C(=N/N(C)C)/C)C1=O)cccc2

InChI:

InChI=1/C13H14N2O2/c1-9(14-15(2)3)11-8-10-6-4-5-7-12(10)17-13(11)16/h4-8H,1-3H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8289 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.98694	SlogP: 1.9265	Reactive groups: 0

Topological Properties
Globularity: 0.243735	Sterimol/B1: 2.17416	Sterimol/B2: 2.89477	Sterimol/B3: 4.88882
Sterimol/B4: 7.04565	Sterimol/L: 11.728

Surface and Volume Properties
Accessible surface: 444.228	Positive charged surface: 293.993	Negative charged surface: 150.235	Volume: 227.25
Hydrophobic surface: 382.274	Hydrophilic surface: 61.954

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.