MMsINC Database Search


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MMsINC code: MMs00927735

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1N(CC(O)=O)C(=Nc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O3/c1-11-5-4-6-12(9-11)16-18-14-8-3-2-7-13(14)17(22)19(16)10-15(20)21/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1062 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.32312	SlogP: 2.61372	Reactive groups: 0

Topological Properties
Globularity: 0.127827	Sterimol/B1: 2.46054	Sterimol/B2: 3.97844	Sterimol/B3: 5.58438
Sterimol/B4: 5.80325	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 511.401	Positive charged surface: 291.394	Negative charged surface: 220.007	Volume: 272.375
Hydrophobic surface: 381.103	Hydrophilic surface: 130.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00927736
CHEMDIV-ZINC04117922