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MMsINC code: MMs01892929

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)\C=C\c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C17H16N2O3/c20-16(9-8-14-7-4-10-18-12-14)19-15(17(21)22)11-13-5-2-1-3-6-13/h1-10,12,15H,11H2,(H,19,20)(H,21,22)/b9-8+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1258 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.6039	SlogP: 1.90687	Reactive groups: 0

Topological Properties
Globularity: 0.0843911	Sterimol/B1: 2.52408	Sterimol/B2: 3.09166	Sterimol/B3: 3.79915
Sterimol/B4: 9.26845	Sterimol/L: 14.7983

Surface and Volume Properties
Accessible surface: 553.008	Positive charged surface: 323.355	Negative charged surface: 229.652	Volume: 286
Hydrophobic surface: 416.571	Hydrophilic surface: 136.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01892930
IBS-ZINC04785229