MMsINC Database Search


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MMsINC code: MMs02396709

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)C\C(=N/O)\C

InChI:

InChI=1/C14H14N2O3/c1-9-7-12(14(17)19-8-10(2)16-18)11-5-3-4-6-13(11)15-9/h3-7,18H,8H2,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4666 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.82247	SlogP: 2.55012	Reactive groups: 0

Topological Properties
Globularity: 0.0121164	Sterimol/B1: 1.969	Sterimol/B2: 2.433	Sterimol/B3: 2.56078
Sterimol/B4: 8.72105	Sterimol/L: 14.7066

Surface and Volume Properties
Accessible surface: 498.539	Positive charged surface: 307.591	Negative charged surface: 185.906	Volume: 246
Hydrophobic surface: 375.999	Hydrophilic surface: 122.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.