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KEYORGANICS-ZINC04054709

MMsINC code: MMs02120346

Type: Ionized
Formula: C₂₂H₂₂N₅O₄-

SMILES:

O=C([O-])C(Nc1ncnc(N(C(C)C)c2ccccc2)c1[N+](=O)[O-])Cc1ccccc1

InChI:

InChI=1/C22H23N5O4/c1-15(2)26(17-11-7-4-8-12-17)21-19(27(30)31)20(23-14-24-21)25-18(22(28)29)13-16-9-5-3-6-10-16/h3-12,14-15,18H,13H2,1-2H3,(H,28,29)(H,23,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.204 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.449 g/mol	logS: -5.9883	SlogP: 2.70437	Reactive groups: 0

Topological Properties
Globularity: 0.299954	Sterimol/B1: 3.18944	Sterimol/B2: 3.54859	Sterimol/B3: 7.17168
Sterimol/B4: 7.18244	Sterimol/L: 13.689

Surface and Volume Properties
Accessible surface: 619.599	Positive charged surface: 346.815	Negative charged surface: 272.785	Volume: 394.75
Hydrophobic surface: 426.375	Hydrophilic surface: 193.224

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:

MMs02120345
KEYORGANICS-ZINC04054709