MMsINC Database Search


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MMsINC code: MMs02107962

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\OC(=O)CC)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c1-2-15(20)22-18-16-13-10-6-7-11-14(13)19(17(16)21)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.828 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.49105	SlogP: 3.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0458845	Sterimol/B1: 3.36123	Sterimol/B2: 3.51035	Sterimol/B3: 3.84356
Sterimol/B4: 7.57897	Sterimol/L: 15.498

Surface and Volume Properties
Accessible surface: 546.102	Positive charged surface: 316.642	Negative charged surface: 229.46	Volume: 275.25
Hydrophobic surface: 435.045	Hydrophilic surface: 111.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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.