MMsINC Database Search


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MMsINC code: MMs00123137

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c1c(NC(=O)C)ccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0664 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.44196	SlogP: 2.75402	Reactive groups: 0

Topological Properties
Globularity: 0.0081715	Sterimol/B1: 2.33331	Sterimol/B2: 2.52613	Sterimol/B3: 4.79981
Sterimol/B4: 5.55477	Sterimol/L: 15.8336

Surface and Volume Properties
Accessible surface: 522.128	Positive charged surface: 291.959	Negative charged surface: 230.168	Volume: 271.25
Hydrophobic surface: 414.057	Hydrophilic surface: 108.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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.