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MMsINC code: MMs01892932

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

SMILES:

O=C([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)/p-1/b9-8+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0015 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -2.86435	SlogP: 0.57217	Reactive groups: 0

Topological Properties
Globularity: 0.0626126	Sterimol/B1: 2.56054	Sterimol/B2: 3.30469	Sterimol/B3: 3.57791
Sterimol/B4: 8.91992	Sterimol/L: 14.9492

Surface and Volume Properties
Accessible surface: 545.855	Positive charged surface: 311.581	Negative charged surface: 234.274	Volume: 286.625
Hydrophobic surface: 414.843	Hydrophilic surface: 131.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01892931
IBS-ZINC04785230