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PUBCHEM-ZINC04639354

MMsINC code: MMs03144396

Type: Ionized
Formula: C₁₉H₁₆N₃O₃-

SMILES:

O=C([O-])C(NC(=O)\C=C\c1ncccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O3/c23-18(9-8-14-5-3-4-10-20-14)22-17(19(24)25)11-13-12-21-16-7-2-1-6-15(13)16/h1-10,12,17,21H,11H2,(H,22,23)(H,24,25)/p-1/b9-8+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.755 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.355 g/mol	logS: -3.30717	SlogP: 1.05347	Reactive groups: 0

Topological Properties
Globularity: 0.15157	Sterimol/B1: 2.35068	Sterimol/B2: 3.72345	Sterimol/B3: 5.79042
Sterimol/B4: 7.70557	Sterimol/L: 14.9078

Surface and Volume Properties
Accessible surface: 570.947	Positive charged surface: 330.622	Negative charged surface: 237.227	Volume: 320.375
Hydrophobic surface: 399.277	Hydrophilic surface: 171.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03144395
PUBCHEM-ZINC04639354