MMsINC Database Search


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MMsINC code: MMs00261526

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCC=C)cccc2

InChI:

InChI=1/C14H14N2O3/c1-3-8-15-13(18)11-12(17)9-6-4-5-7-10(9)16(2)14(11)19/h3-7,17H,1,8H2,2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6915 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.46167	SlogP: 1.2343	Reactive groups: 0

Topological Properties
Globularity: 0.0553725	Sterimol/B1: 2.21026	Sterimol/B2: 3.29163	Sterimol/B3: 4.03704
Sterimol/B4: 7.32215	Sterimol/L: 15.0307

Surface and Volume Properties
Accessible surface: 480.959	Positive charged surface: 293.087	Negative charged surface: 187.871	Volume: 244.625
Hydrophobic surface: 314.467	Hydrophilic surface: 166.492

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.