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PUBCHEM-ZINC06864823

MMsINC code: MMs03882974

Type: Ionized
Formula: C₁₉H₁₆N₃O₄-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1C(=O)N

InChI:

InChI=1/C19H17N3O4/c20-17(23)13-6-1-2-7-14(13)18(24)22-16(19(25)26)9-11-10-21-15-8-4-3-5-12(11)15/h1-8,10,16,21H,9H2,(H2,20,23)(H,22,24)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.492 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.354 g/mol	logS: -4.15869	SlogP: 0.35777	Reactive groups: 0

Topological Properties
Globularity: 0.219437	Sterimol/B1: 2.29373	Sterimol/B2: 3.53437	Sterimol/B3: 5.83115
Sterimol/B4: 8.99212	Sterimol/L: 12.5303

Surface and Volume Properties
Accessible surface: 526.117	Positive charged surface: 292.046	Negative charged surface: 231.174	Volume: 320.375
Hydrophobic surface: 329.084	Hydrophilic surface: 197.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03882973
PUBCHEM-ZINC06864823