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NCID-ZINC01633845

MMsINC code: MMs02277959

Type: Ionized
Formula: C₂₂H₂₂BrN₆O₄+

SMILES:

Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3NC(=O)C([NH3+])C)cc2C)nc1

InChI:

InChI=1/C22H21BrN6O4/c1-12-9-15(7-8-18(12)33-22-25-10-14(23)11-26-22)27-21(32)29-20(31)16-5-3-4-6-17(16)28-19(30)13(2)24/h3-11,13H,24H2,1-2H3,(H,28,30)(H2,27,29,31,32)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9481 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 514.36 g/mol	logS: -6.31784	SlogP: 2.87062	Reactive groups: 0

Topological Properties
Globularity: 0.0492915	Sterimol/B1: 2.26756	Sterimol/B2: 4.38094	Sterimol/B3: 7.27606
Sterimol/B4: 7.84955	Sterimol/L: 21.7594

Surface and Volume Properties
Accessible surface: 792.989	Positive charged surface: 465.782	Negative charged surface: 327.207	Volume: 432.75
Hydrophobic surface: 567.098	Hydrophilic surface: 225.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02277958
NCID-ZINC01633845